1-(5-bromothiophen-2-yl)-4,6-dioxo-5-[(E)-3-phenylprop-2-enyl]-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid
Formula:C20H17N2O4BrS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
1-(5-bromothiophen-2-yl)-4,6-dioxo-5-[(E)-3-phenylprop-2-enyl]-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid is a drug-like molecule.
| MolName | 1-(5-bromothiophen-2-yl)-4,6-dioxo-5-[(E)-3-phenylprop-2-enyl]-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid |
| MolecularFormula | C20H17N2O4BrS |
| Smiles | OC(C(C(C1C(N2C/C=C/c3ccccc3)=O)C2=O)NC1c(s1)ccc1Br)=O |
| InChI | InChI=1S/C20H17BrN2O4S/c21-13-9-8-12(28-13)16-14-15(17(22-16)20(26)27)19(25)23(18(14)24)10-4-7-11-5-2-1-3-6-11/h1-9,14-17,22H,10H2,(H,26,27) |
| InChIK | IKVDIXSBXLZFIX-UHFFFAOYSA-N |
| TotalMolweight | 461.335 |
| Molweight | 461.335 |
| MonoisotopicMass | 460.009239 |
| CLogP | 0.2799 |
| CLogS | -3.756 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 292.21 |
| Relative PSA | 0.29975 |
| PolarSurfaceArea | 114.95 |
| Druglikeness | 2.1927 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.53571 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 4 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 7 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon | unknown chirality |
Click to Load Molecule:
1 - 1-(5-bromothiophen-2-yl)-4,6-dioxo-5-[(E)-3-phenylprop-2-enyl]-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid | 2 - 1-(5-bromothiophen-2-yl)-4,6-dioxo-5-[(E)-3-phenylprop-2-enyl]-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid
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