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

C29H27FN6O6S2 — CID 5169788

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

ethyl 2-[2-[[4-(4-fluorophenyl)-5-[[(4-nitrobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 5169788) has the molecular formula C29H27FN6O6S2 and a molecular weight of 638.70 g/mol. Its IUPAC name is ethyl 2-[2-[[4-(4-fluorophenyl)-5-[[(4-nitrobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[2-[[4-(4-fluorophenyl)-5-[[(4-nitrobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
• PubChem CID: 5169788
• Molecular Formula: C29H27FN6O6S2
• Molecular Weight: 638.70 g/mol
• Exact Mass: 638.14
• IUPAC Name: ethyl 2-[2-[[4-(4-fluorophenyl)-5-[[(4-nitrobenzoyl)amino]methyl]-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)c3ccc([N+](=O)[O-])cc3)n2-c2ccc(F)cc2)sc2c1CCC2
• InChI: InChI=1S/C29H27FN6O6S2/c1-3-42-28(39)24-21-5-4-6-22(21)44-27(24)32-25(37)16(2)43-29-34-33-23(35(29)19-13-9-18(30)10-14-19)15-31-26(38)17-7-11-20(12-8-17)36(40)41/h7-14,16H,3-6,15H2,1-2H3,(H,31,38)(H,32,37)
• InChIKey: BNSLEHGLYXUKNR-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 158.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	638.70
LogP ≤ 5	5.09
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-(4-fluorophenyl)-5-[[(4-nitrobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?

The IUPAC name of ethyl 2-[2-[[4-(4-fluorophenyl)-5-[[(4-nitrobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 5169788) is ethyl 2-[2-[[4-(4-fluorophenyl)-5-[[(4-nitrobenzoyl)amino]methyl]-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-[[4-(4-fluorophenyl)-5-[[(4-nitrobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[2-[[4-(4-fluorophenyl)-5-[[(4-nitrobenzoyl)amino]methyl]-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)c3ccc([N+](=O)[O-])cc3)n2-c2ccc(F)cc2)sc2c1CCC2.

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

The InChIKey is BNSLEHGLYXUKNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN6O6S2/c1-3-42-28(39)24-21-5-4-6-22(21)44-27(24)32-25(37)16(2)43-29-34-33-23(35(29)19-13-9-18(30)10-14-19)15-31-26(38)17-7-11-20(12-8-17)36(40)41/h7-14,16H,3-6,15H2,1-2H3,(H,31,38)(H,32,37).

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

ethyl 2-[2-[[4-(4-fluorophenyl)-5-[[(4-nitrobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 638.70 g/mol, XLogP of 5.09, 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-(4-fluorophenyl)-5-[[(4-nitrobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 5169788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).