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

C23H21ClN4O3S3 — CID 19720750

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

methyl 4-(4-chlorophenyl)-2-[[2-[[5-(4,5-dimethylthiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate (PubChem CID 19720750) has the molecular formula C23H21ClN4O3S3 and a molecular weight of 533.10 g/mol. Its IUPAC name is methyl 4-(4-chlorophenyl)-2-[[2-[[5-(4,5-dimethylthiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 4-(4-chlorophenyl)-2-[[2-[[5-(4,5-dimethylthiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
• PubChem CID: 19720750
• Molecular Formula: C23H21ClN4O3S3
• Molecular Weight: 533.10 g/mol
• Exact Mass: 532.05
• IUPAC Name: methyl 4-(4-chlorophenyl)-2-[[2-[[5-(4,5-dimethylthiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
• SMILES: COC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)CSc1nnc(-c2csc(C)c2C)n1C
• InChI: InChI=1S/C23H21ClN4O3S3/c1-12-13(2)32-9-16(12)20-26-27-23(28(20)3)34-11-18(29)25-21-19(22(30)31-4)17(10-33-21)14-5-7-15(24)8-6-14/h5-10H,11H2,1-4H3,(H,25,29)
• InChIKey: BOMZQVWEIXBHKB-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 86.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.10
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl 4-(4-chlorophenyl)-2-[[2-[[5-(4,5-dimethylthiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate (CID 19720750) is methyl 4-(4-chlorophenyl)-2-[[2-[[5-(4,5-dimethylthiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate.

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

The canonical SMILES for methyl 4-(4-chlorophenyl)-2-[[2-[[5-(4,5-dimethylthiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate is COC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)CSc1nnc(-c2csc(C)c2C)n1C.

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

The InChIKey is BOMZQVWEIXBHKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O3S3/c1-12-13(2)32-9-16(12)20-26-27-23(28(20)3)34-11-18(29)25-21-19(22(30)31-4)17(10-33-21)14-5-7-15(24)8-6-14/h5-10H,11H2,1-4H3,(H,25,29).

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

methyl 4-(4-chlorophenyl)-2-[[2-[[5-(4,5-dimethylthiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate has a molecular weight of 533.10 g/mol, XLogP of 6.06, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-(4-chlorophenyl)-2-[[2-[[5-(4,5-dimethylthiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 19720750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).