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

C32H34N6O6S2 — CID 99657086

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

ethyl 2-[[(2S)-2-[[5-[[(4-methyl-3-nitrobenzoyl)amino]methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 99657086) has the molecular formula C32H34N6O6S2 and a molecular weight of 662.79 g/mol. Its IUPAC name is ethyl 2-[[(2S)-2-[[5-[[(4-methyl-3-nitrobenzoyl)amino]methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[(2S)-2-[[5-[[(4-methyl-3-nitrobenzoyl)amino]methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
• PubChem CID: 99657086
• Molecular Formula: C32H34N6O6S2
• Molecular Weight: 662.79 g/mol
• Exact Mass: 662.20
• IUPAC Name: ethyl 2-[[(2S)-2-[[5-[[(4-methyl-3-nitrobenzoyl)amino]methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)[C@H](C)Sc2nnc(CNC(=O)c3ccc(C)c([N+](=O)[O-])c3)n2CCc2ccccc2)sc2c1CCC2
• InChI: InChI=1S/C32H34N6O6S2/c1-4-44-31(41)27-23-11-8-12-25(23)46-30(27)34-28(39)20(3)45-32-36-35-26(37(32)16-15-21-9-6-5-7-10-21)18-33-29(40)22-14-13-19(2)24(17-22)38(42)43/h5-7,9-10,13-14,17,20H,4,8,11-12,15-16,18H2,1-3H3,(H,33,40)(H,34,39)/t20-/m0/s1
• InChIKey: XBBAUGZVYUTNPW-FQEVSTJZSA-N
• XLogP: 5.51
• TPSA: 158.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	662.79
LogP ≤ 5	5.51
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-[[(2S)-2-[[5-[[(4-methyl-3-nitrobenzoyl)amino]methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?

The IUPAC name of ethyl 2-[[(2S)-2-[[5-[[(4-methyl-3-nitrobenzoyl)amino]methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 99657086) is ethyl 2-[[(2S)-2-[[5-[[(4-methyl-3-nitrobenzoyl)amino]methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

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

The canonical SMILES for ethyl 2-[[(2S)-2-[[5-[[(4-methyl-3-nitrobenzoyl)amino]methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)[C@H](C)Sc2nnc(CNC(=O)c3ccc(C)c([N+](=O)[O-])c3)n2CCc2ccccc2)sc2c1CCC2.

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

The InChIKey is XBBAUGZVYUTNPW-FQEVSTJZSA-N. The full InChI is InChI=1S/C32H34N6O6S2/c1-4-44-31(41)27-23-11-8-12-25(23)46-30(27)34-28(39)20(3)45-32-36-35-26(37(32)16-15-21-9-6-5-7-10-21)18-33-29(40)22-14-13-19(2)24(17-22)38(42)43/h5-7,9-10,13-14,17,20H,4,8,11-12,15-16,18H2,1-3H3,(H,33,40)(H,34,39)/t20-/m0/s1.

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

ethyl 2-[[(2S)-2-[[5-[[(4-methyl-3-nitrobenzoyl)amino]methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 662.79 g/mol, XLogP of 5.51, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[(2S)-2-[[5-[[(4-methyl-3-nitrobenzoyl)amino]methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 99657086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).