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

C24H23ClN4O3S3 — CID 19721504

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

methyl 4-(4-chlorophenyl)-2-[[2-[[5-(4-ethyl-5-methylthiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate (PubChem CID 19721504) has the molecular formula C24H23ClN4O3S3 and a molecular weight of 547.13 g/mol. Its IUPAC name is methyl 4-(4-chlorophenyl)-2-[[2-[[5-(4-ethyl-5-methylthiophen-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-ethyl-5-methylthiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
• PubChem CID: 19721504
• Molecular Formula: C24H23ClN4O3S3
• Molecular Weight: 547.13 g/mol
• Exact Mass: 546.06
• IUPAC Name: methyl 4-(4-chlorophenyl)-2-[[2-[[5-(4-ethyl-5-methylthiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
• SMILES: CCc1c(-c2nnc(SCC(=O)Nc3scc(-c4ccc(Cl)cc4)c3C(=O)OC)n2C)csc1C
• InChI: InChI=1S/C24H23ClN4O3S3/c1-5-16-13(2)33-11-18(16)21-27-28-24(29(21)3)35-12-19(30)26-22-20(23(31)32-4)17(10-34-22)14-6-8-15(25)9-7-14/h6-11H,5,12H2,1-4H3,(H,26,30)
• InChIKey: KETBBIBMSDESGV-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 86.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.13
LogP ≤ 5	6.31
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-ethyl-5-methylthiophen-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-ethyl-5-methylthiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate (CID 19721504) is methyl 4-(4-chlorophenyl)-2-[[2-[[5-(4-ethyl-5-methylthiophen-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-ethyl-5-methylthiophen-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-ethyl-5-methylthiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate is CCc1c(-c2nnc(SCC(=O)Nc3scc(-c4ccc(Cl)cc4)c3C(=O)OC)n2C)csc1C.

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

The InChIKey is KETBBIBMSDESGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN4O3S3/c1-5-16-13(2)33-11-18(16)21-27-28-24(29(21)3)35-12-19(30)26-22-20(23(31)32-4)17(10-34-22)14-6-8-15(25)9-7-14/h6-11H,5,12H2,1-4H3,(H,26,30).

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

methyl 4-(4-chlorophenyl)-2-[[2-[[5-(4-ethyl-5-methylthiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate has a molecular weight of 547.13 g/mol, XLogP of 6.31, 8 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-ethyl-5-methylthiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 19721504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).