2-cyclopropyl-2-[(1R,2R)-2-[(2,3-dichloro-4H-thieno[3,2-b]pyrrole-5-carbonyl)amino]-2,3-dihydro-1H-inden-1-yl]propanoic acid

C22H20Cl2N2O3S — CID 90840020

About 2-cyclopropyl-2-[(1R,2R)-2-[(2,3-dichloro-4H-thieno[3,2-b]pyrrole-5-carbonyl)amino]-2,3-dihydro-1H-inden-1-yl]propanoic acid

2-cyclopropyl-2-[(1R,2R)-2-[(2,3-dichloro-4H-thieno[3,2-b]pyrrole-5-carbonyl)amino]-2,3-dihydro-1H-inden-1-yl]propanoic acid (PubChem CID 90840020) has the molecular formula C22H20Cl2N2O3S and a molecular weight of 463.39 g/mol. Its IUPAC name is 2-cyclopropyl-2-[(1R,2R)-2-[(2,3-dichloro-4H-thieno[3,2-b]pyrrole-5-carbonyl)amino]-2,3-dihydro-1H-inden-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 2-cyclopropyl-2-[(1R,2R)-2-[(2,3-dichloro-4H-thieno[3,2-b]pyrrole-5-carbonyl)amino]-2,3-dihydro-1H-inden-1-yl]propanoic acid
• PubChem CID: 90840020
• Molecular Formula: C22H20Cl2N2O3S
• Molecular Weight: 463.39 g/mol
• Exact Mass: 462.06
• IUPAC Name: 2-cyclopropyl-2-[(1R,2R)-2-[(2,3-dichloro-4H-thieno[3,2-b]pyrrole-5-carbonyl)amino]-2,3-dihydro-1H-inden-1-yl]propanoic acid
• SMILES: CC(C(=O)O)(C1CC1)[C@H]1c2ccccc2C[C@H]1NC(=O)c1cc2sc(Cl)c(Cl)c2[nH]1
• InChI: InChI=1S/C22H20Cl2N2O3S/c1-22(21(28)29,11-6-7-11)16-12-5-3-2-4-10(12)8-13(16)26-20(27)14-9-15-18(25-14)17(23)19(24)30-15/h2-5,9,11,13,16,25H,6-8H2,1H3,(H,26,27)(H,28,29)/t13-,16+,22?/m1/s1
• InChIKey: IRBFTIMOSDEIBJ-ONKXEZLGSA-N
• XLogP: 5.48
• TPSA: 82.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.39
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-2-[(1R,2R)-2-[(2,3-dichloro-4H-thieno[3,2-b]pyrrole-5-carbonyl)amino]-2,3-dihydro-1H-inden-1-yl]propanoic acid?

The IUPAC name of 2-cyclopropyl-2-[(1R,2R)-2-[(2,3-dichloro-4H-thieno[3,2-b]pyrrole-5-carbonyl)amino]-2,3-dihydro-1H-inden-1-yl]propanoic acid (CID 90840020) is 2-cyclopropyl-2-[(1R,2R)-2-[(2,3-dichloro-4H-thieno[3,2-b]pyrrole-5-carbonyl)amino]-2,3-dihydro-1H-inden-1-yl]propanoic acid.

What is the SMILES notation for 2-cyclopropyl-2-[(1R,2R)-2-[(2,3-dichloro-4H-thieno[3,2-b]pyrrole-5-carbonyl)amino]-2,3-dihydro-1H-inden-1-yl]propanoic acid?

The canonical SMILES for 2-cyclopropyl-2-[(1R,2R)-2-[(2,3-dichloro-4H-thieno[3,2-b]pyrrole-5-carbonyl)amino]-2,3-dihydro-1H-inden-1-yl]propanoic acid is CC(C(=O)O)(C1CC1)[C@H]1c2ccccc2C[C@H]1NC(=O)c1cc2sc(Cl)c(Cl)c2[nH]1.

What is the InChIKey of 2-cyclopropyl-2-[(1R,2R)-2-[(2,3-dichloro-4H-thieno[3,2-b]pyrrole-5-carbonyl)amino]-2,3-dihydro-1H-inden-1-yl]propanoic acid?

The InChIKey is IRBFTIMOSDEIBJ-ONKXEZLGSA-N. The full InChI is InChI=1S/C22H20Cl2N2O3S/c1-22(21(28)29,11-6-7-11)16-12-5-3-2-4-10(12)8-13(16)26-20(27)14-9-15-18(25-14)17(23)19(24)30-15/h2-5,9,11,13,16,25H,6-8H2,1H3,(H,26,27)(H,28,29)/t13-,16+,22?/m1/s1.

What are the key properties of 2-cyclopropyl-2-[(1R,2R)-2-[(2,3-dichloro-4H-thieno[3,2-b]pyrrole-5-carbonyl)amino]-2,3-dihydro-1H-inden-1-yl]propanoic acid?

2-cyclopropyl-2-[(1R,2R)-2-[(2,3-dichloro-4H-thieno[3,2-b]pyrrole-5-carbonyl)amino]-2,3-dihydro-1H-inden-1-yl]propanoic acid has a molecular weight of 463.39 g/mol, XLogP of 5.48, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclopropyl-2-[(1R,2R)-2-[(2,3-dichloro-4H-thieno[3,2-b]pyrrole-5-carbonyl)amino]-2,3-dihydro-1H-inden-1-yl]propanoic acid is sourced from PubChem (CID 90840020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).