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

C30H30N6O7S2 — CID 43947667

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

ethyl 2-[2-[[4-(4-nitrophenyl)-5-[[(2-phenoxyacetyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 43947667) has the molecular formula C30H30N6O7S2 and a molecular weight of 650.74 g/mol. Its IUPAC name is ethyl 2-[2-[[4-(4-nitrophenyl)-5-[[(2-phenoxyacetyl)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-nitrophenyl)-5-[[(2-phenoxyacetyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
• PubChem CID: 43947667
• Molecular Formula: C30H30N6O7S2
• Molecular Weight: 650.74 g/mol
• Exact Mass: 650.16
• IUPAC Name: ethyl 2-[2-[[4-(4-nitrophenyl)-5-[[(2-phenoxyacetyl)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)COc3ccccc3)n2-c2ccc([N+](=O)[O-])cc2)sc2c1CCC2
• InChI: InChI=1S/C30H30N6O7S2/c1-3-42-29(39)26-22-10-7-11-23(22)45-28(26)32-27(38)18(2)44-30-34-33-24(35(30)19-12-14-20(15-13-19)36(40)41)16-31-25(37)17-43-21-8-5-4-6-9-21/h4-6,8-9,12-15,18H,3,7,10-11,16-17H2,1-2H3,(H,31,37)(H,32,38)
• InChIKey: KRQOTEKXLIQWHX-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 167.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.74
LogP ≤ 5	4.72
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-[[4-(4-nitrophenyl)-5-[[(2-phenoxyacetyl)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-nitrophenyl)-5-[[(2-phenoxyacetyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 43947667) is ethyl 2-[2-[[4-(4-nitrophenyl)-5-[[(2-phenoxyacetyl)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-nitrophenyl)-5-[[(2-phenoxyacetyl)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-nitrophenyl)-5-[[(2-phenoxyacetyl)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)COc3ccccc3)n2-c2ccc([N+](=O)[O-])cc2)sc2c1CCC2.

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

The InChIKey is KRQOTEKXLIQWHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N6O7S2/c1-3-42-29(39)26-22-10-7-11-23(22)45-28(26)32-27(38)18(2)44-30-34-33-24(35(30)19-12-14-20(15-13-19)36(40)41)16-31-25(37)17-43-21-8-5-4-6-9-21/h4-6,8-9,12-15,18H,3,7,10-11,16-17H2,1-2H3,(H,31,37)(H,32,38).

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

ethyl 2-[2-[[4-(4-nitrophenyl)-5-[[(2-phenoxyacetyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 650.74 g/mol, XLogP of 4.72, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[[4-(4-nitrophenyl)-5-[[(2-phenoxyacetyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 43947667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).