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

C30H30N6O6S2 — CID 99656732

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

ethyl 2-[[(2R)-2-[[4-benzyl-5-[[(4-nitrobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 99656732) has the molecular formula C30H30N6O6S2 and a molecular weight of 634.74 g/mol. Its IUPAC name is ethyl 2-[[(2R)-2-[[4-benzyl-5-[[(4-nitrobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[(2R)-2-[[4-benzyl-5-[[(4-nitrobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
• PubChem CID: 99656732
• Molecular Formula: C30H30N6O6S2
• Molecular Weight: 634.74 g/mol
• Exact Mass: 634.17
• IUPAC Name: ethyl 2-[[(2R)-2-[[4-benzyl-5-[[(4-nitrobenzoyl)amino]methyl]-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([N+](=O)[O-])cc3)n2Cc2ccccc2)sc2c1CCC2
• InChI: InChI=1S/C30H30N6O6S2/c1-3-42-29(39)25-22-10-7-11-23(22)44-28(25)32-26(37)18(2)43-30-34-33-24(35(30)17-19-8-5-4-6-9-19)16-31-27(38)20-12-14-21(15-13-20)36(40)41/h4-6,8-9,12-15,18H,3,7,10-11,16-17H2,1-2H3,(H,31,38)(H,32,37)/t18-/m1/s1
• InChIKey: XHHIWIXGGVPOQT-GOSISDBHSA-N
• XLogP: 5.01
• TPSA: 158.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	634.74
LogP ≤ 5	5.01
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-[[(2R)-2-[[4-benzyl-5-[[(4-nitrobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?

The IUPAC name of ethyl 2-[[(2R)-2-[[4-benzyl-5-[[(4-nitrobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 99656732) is ethyl 2-[[(2R)-2-[[4-benzyl-5-[[(4-nitrobenzoyl)amino]methyl]-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-[[(2R)-2-[[4-benzyl-5-[[(4-nitrobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[[(2R)-2-[[4-benzyl-5-[[(4-nitrobenzoyl)amino]methyl]-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([N+](=O)[O-])cc3)n2Cc2ccccc2)sc2c1CCC2.

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

The InChIKey is XHHIWIXGGVPOQT-GOSISDBHSA-N. The full InChI is InChI=1S/C30H30N6O6S2/c1-3-42-29(39)25-22-10-7-11-23(22)44-28(25)32-26(37)18(2)43-30-34-33-24(35(30)17-19-8-5-4-6-9-19)16-31-27(38)20-12-14-21(15-13-20)36(40)41/h4-6,8-9,12-15,18H,3,7,10-11,16-17H2,1-2H3,(H,31,38)(H,32,37)/t18-/m1/s1.

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

ethyl 2-[[(2R)-2-[[4-benzyl-5-[[(4-nitrobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 634.74 g/mol, XLogP of 5.01, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[(2R)-2-[[4-benzyl-5-[[(4-nitrobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 99656732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).