ethyl 2-[[2-[[4-(2,5-dimethylphenyl)-5-[[(4-methyl-3-nitrobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

C31H32N6O6S2 — CID 4985729

About ethyl 2-[[2-[[4-(2,5-dimethylphenyl)-5-[[(4-methyl-3-nitrobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

ethyl 2-[[2-[[4-(2,5-dimethylphenyl)-5-[[(4-methyl-3-nitrobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 4985729) has the molecular formula C31H32N6O6S2 and a molecular weight of 648.77 g/mol. Its IUPAC name is ethyl 2-[[2-[[4-(2,5-dimethylphenyl)-5-[[(4-methyl-3-nitrobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[2-[[4-(2,5-dimethylphenyl)-5-[[(4-methyl-3-nitrobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
• PubChem CID: 4985729
• Molecular Formula: C31H32N6O6S2
• Molecular Weight: 648.77 g/mol
• Exact Mass: 648.18
• IUPAC Name: ethyl 2-[[2-[[4-(2,5-dimethylphenyl)-5-[[(4-methyl-3-nitrobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)CSc2nnc(CNC(=O)c3ccc(C)c([N+](=O)[O-])c3)n2-c2cc(C)ccc2C)sc2c1CCC2
• InChI: InChI=1S/C31H32N6O6S2/c1-5-43-30(40)27-21-7-6-8-24(21)45-29(27)33-26(38)16-44-31-35-34-25(36(31)22-13-17(2)9-10-18(22)3)15-32-28(39)20-12-11-19(4)23(14-20)37(41)42/h9-14H,5-8,15-16H2,1-4H3,(H,32,39)(H,33,38)
• InChIKey: OJCKOEAODDMVHE-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 158.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	648.77
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[[4-(2,5-dimethylphenyl)-5-[[(4-methyl-3-nitrobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?

The IUPAC name of ethyl 2-[[2-[[4-(2,5-dimethylphenyl)-5-[[(4-methyl-3-nitrobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 4985729) is ethyl 2-[[2-[[4-(2,5-dimethylphenyl)-5-[[(4-methyl-3-nitrobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-[[2-[[4-(2,5-dimethylphenyl)-5-[[(4-methyl-3-nitrobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[[2-[[4-(2,5-dimethylphenyl)-5-[[(4-methyl-3-nitrobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CSc2nnc(CNC(=O)c3ccc(C)c([N+](=O)[O-])c3)n2-c2cc(C)ccc2C)sc2c1CCC2.

What is the InChIKey of ethyl 2-[[2-[[4-(2,5-dimethylphenyl)-5-[[(4-methyl-3-nitrobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?

The InChIKey is OJCKOEAODDMVHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N6O6S2/c1-5-43-30(40)27-21-7-6-8-24(21)45-29(27)33-26(38)16-44-31-35-34-25(36(31)22-13-17(2)9-10-18(22)3)15-32-28(39)20-12-11-19(4)23(14-20)37(41)42/h9-14H,5-8,15-16H2,1-4H3,(H,32,39)(H,33,38).

What are the key properties of ethyl 2-[[2-[[4-(2,5-dimethylphenyl)-5-[[(4-methyl-3-nitrobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?

ethyl 2-[[2-[[4-(2,5-dimethylphenyl)-5-[[(4-methyl-3-nitrobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 648.77 g/mol, XLogP of 5.49, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2-[[4-(2,5-dimethylphenyl)-5-[[(4-methyl-3-nitrobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 4985729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).