ethyl 2-[2-[[5-[(furan-2-carbonylamino)methyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

C27H26N6O7S2 — CID 43947676

About ethyl 2-[2-[[5-[(furan-2-carbonylamino)methyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

ethyl 2-[2-[[5-[(furan-2-carbonylamino)methyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 43947676) has the molecular formula C27H26N6O7S2 and a molecular weight of 610.67 g/mol. Its IUPAC name is ethyl 2-[2-[[5-[(furan-2-carbonylamino)methyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[2-[[5-[(furan-2-carbonylamino)methyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
• PubChem CID: 43947676
• Molecular Formula: C27H26N6O7S2
• Molecular Weight: 610.67 g/mol
• Exact Mass: 610.13
• IUPAC Name: ethyl 2-[2-[[5-[(furan-2-carbonylamino)methyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)C(C)Sc2nnc(CNC(=O)c3ccco3)n2-c2ccc([N+](=O)[O-])cc2)sc2c1CCC2
• InChI: InChI=1S/C27H26N6O7S2/c1-3-39-26(36)22-18-6-4-8-20(18)42-25(22)29-23(34)15(2)41-27-31-30-21(14-28-24(35)19-7-5-13-40-19)32(27)16-9-11-17(12-10-16)33(37)38/h5,7,9-13,15H,3-4,6,8,14H2,1-2H3,(H,28,35)(H,29,34)
• InChIKey: NVYBVXNIXCMRHV-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 171.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.67
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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-[[5-[(furan-2-carbonylamino)methyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?

The IUPAC name of ethyl 2-[2-[[5-[(furan-2-carbonylamino)methyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 43947676) is ethyl 2-[2-[[5-[(furan-2-carbonylamino)methyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-[2-[[5-[(furan-2-carbonylamino)methyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[2-[[5-[(furan-2-carbonylamino)methyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C(C)Sc2nnc(CNC(=O)c3ccco3)n2-c2ccc([N+](=O)[O-])cc2)sc2c1CCC2.

What is the InChIKey of ethyl 2-[2-[[5-[(furan-2-carbonylamino)methyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?

The InChIKey is NVYBVXNIXCMRHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O7S2/c1-3-39-26(36)22-18-6-4-8-20(18)42-25(22)29-23(34)15(2)41-27-31-30-21(14-28-24(35)19-7-5-13-40-19)32(27)16-9-11-17(12-10-16)33(37)38/h5,7,9-13,15H,3-4,6,8,14H2,1-2H3,(H,28,35)(H,29,34).

What are the key properties of ethyl 2-[2-[[5-[(furan-2-carbonylamino)methyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?

ethyl 2-[2-[[5-[(furan-2-carbonylamino)methyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 610.67 g/mol, XLogP of 4.54, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[[5-[(furan-2-carbonylamino)methyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 43947676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).