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

C26H23ClN4O3S2 — CID 19729905

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

methyl 4-(4-chlorophenyl)-2-[[2-[[5-(2-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate (PubChem CID 19729905) has the molecular formula C26H23ClN4O3S2 and a molecular weight of 539.08 g/mol. Its IUPAC name is methyl 4-(4-chlorophenyl)-2-[[2-[[5-(2-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 4-(4-chlorophenyl)-2-[[2-[[5-(2-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
• PubChem CID: 19729905
• Molecular Formula: C26H23ClN4O3S2
• Molecular Weight: 539.08 g/mol
• Exact Mass: 538.09
• IUPAC Name: methyl 4-(4-chlorophenyl)-2-[[2-[[5-(2-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
• SMILES: C=CCn1c(SCC(=O)Nc2scc(-c3ccc(Cl)cc3)c2C(=O)OC)nnc1-c1ccccc1C
• InChI: InChI=1S/C26H23ClN4O3S2/c1-4-13-31-23(19-8-6-5-7-16(19)2)29-30-26(31)36-15-21(32)28-24-22(25(33)34-3)20(14-35-24)17-9-11-18(27)12-10-17/h4-12,14H,1,13,15H2,2-3H3,(H,28,32)
• InChIKey: YKNWFDLOPIGSSC-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 86.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.08
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl 4-(4-chlorophenyl)-2-[[2-[[5-(2-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate (CID 19729905) is methyl 4-(4-chlorophenyl)-2-[[2-[[5-(2-methylphenyl)-4-prop-2-enyl-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-(2-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate?

The canonical SMILES for methyl 4-(4-chlorophenyl)-2-[[2-[[5-(2-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate is C=CCn1c(SCC(=O)Nc2scc(-c3ccc(Cl)cc3)c2C(=O)OC)nnc1-c1ccccc1C.

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

The InChIKey is YKNWFDLOPIGSSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN4O3S2/c1-4-13-31-23(19-8-6-5-7-16(19)2)29-30-26(31)36-15-21(32)28-24-22(25(33)34-3)20(14-35-24)17-9-11-18(27)12-10-17/h4-12,14H,1,13,15H2,2-3H3,(H,28,32).

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

methyl 4-(4-chlorophenyl)-2-[[2-[[5-(2-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate has a molecular weight of 539.08 g/mol, XLogP of 6.34, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-(4-chlorophenyl)-2-[[2-[[5-(2-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 19729905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).