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

C25H28N6O6S2 — CID 3603877

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

ethyl 2-[2-[[4-methyl-5-[[(4-methyl-3-nitrobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 3603877) has the molecular formula C25H28N6O6S2 and a molecular weight of 572.67 g/mol. Its IUPAC name is ethyl 2-[2-[[4-methyl-5-[[(4-methyl-3-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-methyl-5-[[(4-methyl-3-nitrobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
• PubChem CID: 3603877
• Molecular Formula: C25H28N6O6S2
• Molecular Weight: 572.67 g/mol
• Exact Mass: 572.15
• IUPAC Name: ethyl 2-[2-[[4-methyl-5-[[(4-methyl-3-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(C)c([N+](=O)[O-])c3)n2C)sc2c1CCC2
• InChI: InChI=1S/C25H28N6O6S2/c1-5-37-24(34)20-16-7-6-8-18(16)39-23(20)27-21(32)14(3)38-25-29-28-19(30(25)4)12-26-22(33)15-10-9-13(2)17(11-15)31(35)36/h9-11,14H,5-8,12H2,1-4H3,(H,26,33)(H,27,32)
• InChIKey: OVNOLWYBUVKZAC-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 158.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.67
LogP ≤ 5	3.81
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-methyl-5-[[(4-methyl-3-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-methyl-5-[[(4-methyl-3-nitrobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 3603877) is ethyl 2-[2-[[4-methyl-5-[[(4-methyl-3-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-methyl-5-[[(4-methyl-3-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-methyl-5-[[(4-methyl-3-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(C)c([N+](=O)[O-])c3)n2C)sc2c1CCC2.

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

The InChIKey is OVNOLWYBUVKZAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O6S2/c1-5-37-24(34)20-16-7-6-8-18(16)39-23(20)27-21(32)14(3)38-25-29-28-19(30(25)4)12-26-22(33)15-10-9-13(2)17(11-15)31(35)36/h9-11,14H,5-8,12H2,1-4H3,(H,26,33)(H,27,32).

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

ethyl 2-[2-[[4-methyl-5-[[(4-methyl-3-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 572.67 g/mol, XLogP of 3.81, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[[4-methyl-5-[[(4-methyl-3-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 3603877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).