methyl 2-[[2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate

C23H19ClN4O3S2 — CID 19728096

About methyl 2-[[2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate

methyl 2-[[2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate (PubChem CID 19728096) has the molecular formula C23H19ClN4O3S2 and a molecular weight of 499.02 g/mol. Its IUPAC name is methyl 2-[[2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate
• PubChem CID: 19728096
• Molecular Formula: C23H19ClN4O3S2
• Molecular Weight: 499.02 g/mol
• Exact Mass: 498.06
• IUPAC Name: methyl 2-[[2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate
• SMILES: COC(=O)c1c(-c2ccccc2)csc1NC(=O)CSc1nnc(-c2ccccc2Cl)n1C
• InChI: InChI=1S/C23H19ClN4O3S2/c1-28-20(15-10-6-7-11-17(15)24)26-27-23(28)33-13-18(29)25-21-19(22(30)31-2)16(12-32-21)14-8-4-3-5-9-14/h3-12H,13H2,1-2H3,(H,25,29)
• InChIKey: QYESRWLDDIWKRR-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 86.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.02
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl 2-[[2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate (CID 19728096) is methyl 2-[[2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate.

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

The canonical SMILES for methyl 2-[[2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate is COC(=O)c1c(-c2ccccc2)csc1NC(=O)CSc1nnc(-c2ccccc2Cl)n1C.

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

The InChIKey is QYESRWLDDIWKRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN4O3S2/c1-28-20(15-10-6-7-11-17(15)24)26-27-23(28)33-13-18(29)25-21-19(22(30)31-2)16(12-32-21)14-8-4-3-5-9-14/h3-12H,13H2,1-2H3,(H,25,29).

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

methyl 2-[[2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate has a molecular weight of 499.02 g/mol, XLogP of 5.38, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 19728096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).