(1-amino-5-morpholin-4-yl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinolin-4-ium-2-yl)-(3-nitrophenyl)methanone
Formula:C22H23N4O4S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(1-amino-5-morpholin-4-yl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinolin-4-ium-2-yl)-(3-nitrophenyl)methanone is a drug-like molecule.
| MolName | (1-amino-5-morpholin-4-yl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinolin-4-ium-2-yl)-(3-nitrophenyl)methanone |
| MolecularFormula | C22H23N4O4S |
| Smiles | Nc1c(C(c2cc([N+]([O-])=O)ccc2)=O)sc2[nH+]c(N3CCOCC3)c(CCCC3)c3c12 |
| InChI | InChI=1S/C22H22N4O4S/c23-18-17-15-6-1-2-7-16(15)21(25-8-10-30-11-9-25)24-22(17)31-20(18)19(27)13-4-3-5-14(12-13)26(28)29/h3-5,12H,1-2,6-11,23H2/p+1 |
| InChIK | UQXYRFICJRRSSK-UHFFFAOYSA-O |
| TotalMolweight | 439.515 |
| Molweight | 439.515 |
| MonoisotopicMass | 439.144001 |
| CLogP | 2.1253 |
| CLogS | -7.253 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 304.67 |
| Relative PSA | 0.30407 |
| PolarSurfaceArea | 143.76 |
| Druglikeness | -7.5078 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.48387 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 4 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 12 |
| Symmetricatoms | 2 |
| Amines | 1 |
| Aromatic Amines | 1 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (1-amino-5-morpholin-4-yl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinolin-4-ium-2-yl)-(3-nitrophenyl)methanone | 2 - (1-amino-5-morpholin-4-yl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinolin-4-ium-2-yl)-(3-nitrophenyl)methanone
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