ethyl 4-(4-chlorophenyl)-2-[[2-[[4-ethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate

C27H27ClN4O5S3 — CID 23407431

About ethyl 4-(4-chlorophenyl)-2-[[2-[[4-ethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate

ethyl 4-(4-chlorophenyl)-2-[[2-[[4-ethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate (PubChem CID 23407431) has the molecular formula C27H27ClN4O5S3 and a molecular weight of 619.19 g/mol. Its IUPAC name is ethyl 4-(4-chlorophenyl)-2-[[2-[[4-ethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-(4-chlorophenyl)-2-[[2-[[4-ethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
• PubChem CID: 23407431
• Molecular Formula: C27H27ClN4O5S3
• Molecular Weight: 619.19 g/mol
• Exact Mass: 618.08
• IUPAC Name: ethyl 4-(4-chlorophenyl)-2-[[2-[[4-ethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)CSc1nnc(CS(=O)(=O)c2ccc(C)cc2)n1CC
• InChI: InChI=1S/C27H27ClN4O5S3/c1-4-32-22(16-40(35,36)20-12-6-17(3)7-13-20)30-31-27(32)39-15-23(33)29-25-24(26(34)37-5-2)21(14-38-25)18-8-10-19(28)11-9-18/h6-14H,4-5,15-16H2,1-3H3,(H,29,33)
• InChIKey: KTSKPWYKSODIBN-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 120.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.19
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-chlorophenyl)-2-[[2-[[4-ethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate?

The IUPAC name of ethyl 4-(4-chlorophenyl)-2-[[2-[[4-ethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate (CID 23407431) is ethyl 4-(4-chlorophenyl)-2-[[2-[[4-ethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate.

What is the SMILES notation for ethyl 4-(4-chlorophenyl)-2-[[2-[[4-ethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate?

The canonical SMILES for ethyl 4-(4-chlorophenyl)-2-[[2-[[4-ethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)CSc1nnc(CS(=O)(=O)c2ccc(C)cc2)n1CC.

What is the InChIKey of ethyl 4-(4-chlorophenyl)-2-[[2-[[4-ethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate?

The InChIKey is KTSKPWYKSODIBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN4O5S3/c1-4-32-22(16-40(35,36)20-12-6-17(3)7-13-20)30-31-27(32)39-15-23(33)29-25-24(26(34)37-5-2)21(14-38-25)18-8-10-19(28)11-9-18/h6-14H,4-5,15-16H2,1-3H3,(H,29,33).

What are the key properties of ethyl 4-(4-chlorophenyl)-2-[[2-[[4-ethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate?

ethyl 4-(4-chlorophenyl)-2-[[2-[[4-ethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate has a molecular weight of 619.19 g/mol, XLogP of 5.87, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-(4-chlorophenyl)-2-[[2-[[4-ethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 23407431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).