Chemical : (2-Amino-5,6-dihydro-4H-cyclopenta[b]thiophen-3-yl)(phenyl)methanone
Casrn : 40312-29-6 |
MolName : (2-Amino-5,6-dihydro-4H-cyclopenta[b]thiophen-3-yl)(phenyl)methanone |
MolecularFormula : C14H13NOS |
Smiles : Nc1c(C(c2ccccc2)=O)c(CCC2)c2s1 |
InChI : InChI=1S/C14H13NOS/c15-14-12(10-7-4-8-11(10)17-14)13(16)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8,15H2 |
InChIK : ZIOVYNKDBMOAMM-UHFFFAOYSA-N |
CanonicalSyTyLFy : aa5920f8739601f2 |
TotalMolweight : 243.329 |
Molweight : 243.329 |
MonoisotopicMass : 243.071784 |
CLogP : 2.9833 |
CLogS : -4.774 |
H Acceptors : 2 |
H Donors : 1 |
TotalSurfaceArea : 183.01 |
Relative PSA : 0.26594 |
PolarSurfaceArea : 71.33 |
Druglikeness : -0.84846 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.52941 |
Molecula Flexibility : 0.46443 |
Molecular Complexity : 0.80548 |
Fragments : 1 |
Non HAtoms : 17 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
Rotatable Bond : 2 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 11 |
Sp3Atoms : 3 |
Symmetricatoms : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
2 Click to Load Molecule - (2-Amino-5,6-dihydro-4H-cyclopenta[b]thiophen-3-yl)(phenyl)methanone
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