6-(2-anilino-2-oxoethyl)sulfanyl-N-(4-chlorophenyl)-5-ethynyl-2-methyl-4-phenyl-1,4-dihydropyridine-3-carboxamide

C29H24ClN3O2S — CID 143690360

About 6-(2-anilino-2-oxoethyl)sulfanyl-N-(4-chlorophenyl)-5-ethynyl-2-methyl-4-phenyl-1,4-dihydropyridine-3-carboxamide

6-(2-anilino-2-oxoethyl)sulfanyl-N-(4-chlorophenyl)-5-ethynyl-2-methyl-4-phenyl-1,4-dihydropyridine-3-carboxamide (PubChem CID 143690360) has the molecular formula C29H24ClN3O2S and a molecular weight of 514.05 g/mol. Its IUPAC name is 6-(2-anilino-2-oxoethyl)sulfanyl-N-(4-chlorophenyl)-5-ethynyl-2-methyl-4-phenyl-1,4-dihydropyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-(2-anilino-2-oxoethyl)sulfanyl-N-(4-chlorophenyl)-5-ethynyl-2-methyl-4-phenyl-1,4-dihydropyridine-3-carboxamide
• PubChem CID: 143690360
• Molecular Formula: C29H24ClN3O2S
• Molecular Weight: 514.05 g/mol
• Exact Mass: 513.13
• IUPAC Name: 6-(2-anilino-2-oxoethyl)sulfanyl-N-(4-chlorophenyl)-5-ethynyl-2-methyl-4-phenyl-1,4-dihydropyridine-3-carboxamide
• SMILES: C#CC1=C(SCC(=O)Nc2ccccc2)NC(C)=C(C(=O)Nc2ccc(Cl)cc2)C1c1ccccc1
• InChI: InChI=1S/C29H24ClN3O2S/c1-3-24-27(20-10-6-4-7-11-20)26(28(35)33-23-16-14-21(30)15-17-23)19(2)31-29(24)36-18-25(34)32-22-12-8-5-9-13-22/h1,4-17,27,31H,18H2,2H3,(H,32,34)(H,33,35)
• InChIKey: XXPKZQBJXPGZSR-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 70.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.05
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(2-anilino-2-oxoethyl)sulfanyl-N-(4-chlorophenyl)-5-ethynyl-2-methyl-4-phenyl-1,4-dihydropyridine-3-carboxamide?

The IUPAC name of 6-(2-anilino-2-oxoethyl)sulfanyl-N-(4-chlorophenyl)-5-ethynyl-2-methyl-4-phenyl-1,4-dihydropyridine-3-carboxamide (CID 143690360) is 6-(2-anilino-2-oxoethyl)sulfanyl-N-(4-chlorophenyl)-5-ethynyl-2-methyl-4-phenyl-1,4-dihydropyridine-3-carboxamide.

What is the SMILES notation for 6-(2-anilino-2-oxoethyl)sulfanyl-N-(4-chlorophenyl)-5-ethynyl-2-methyl-4-phenyl-1,4-dihydropyridine-3-carboxamide?

The canonical SMILES for 6-(2-anilino-2-oxoethyl)sulfanyl-N-(4-chlorophenyl)-5-ethynyl-2-methyl-4-phenyl-1,4-dihydropyridine-3-carboxamide is C#CC1=C(SCC(=O)Nc2ccccc2)NC(C)=C(C(=O)Nc2ccc(Cl)cc2)C1c1ccccc1.

What is the InChIKey of 6-(2-anilino-2-oxoethyl)sulfanyl-N-(4-chlorophenyl)-5-ethynyl-2-methyl-4-phenyl-1,4-dihydropyridine-3-carboxamide?

The InChIKey is XXPKZQBJXPGZSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClN3O2S/c1-3-24-27(20-10-6-4-7-11-20)26(28(35)33-23-16-14-21(30)15-17-23)19(2)31-29(24)36-18-25(34)32-22-12-8-5-9-13-22/h1,4-17,27,31H,18H2,2H3,(H,32,34)(H,33,35).

What are the key properties of 6-(2-anilino-2-oxoethyl)sulfanyl-N-(4-chlorophenyl)-5-ethynyl-2-methyl-4-phenyl-1,4-dihydropyridine-3-carboxamide?

6-(2-anilino-2-oxoethyl)sulfanyl-N-(4-chlorophenyl)-5-ethynyl-2-methyl-4-phenyl-1,4-dihydropyridine-3-carboxamide has a molecular weight of 514.05 g/mol, XLogP of 6.16, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-anilino-2-oxoethyl)sulfanyl-N-(4-chlorophenyl)-5-ethynyl-2-methyl-4-phenyl-1,4-dihydropyridine-3-carboxamide is sourced from PubChem (CID 143690360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).