N-(4-chlorophenyl)-5-cyano-2-methyl-6-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-thiophen-3-yl-1,4-dihydropyridine-3-carboxamide

C27H23ClN4O2S2 — CID 59319574

About N-(4-chlorophenyl)-5-cyano-2-methyl-6-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-thiophen-3-yl-1,4-dihydropyridine-3-carboxamide

N-(4-chlorophenyl)-5-cyano-2-methyl-6-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-thiophen-3-yl-1,4-dihydropyridine-3-carboxamide (PubChem CID 59319574) has the molecular formula C27H23ClN4O2S2 and a molecular weight of 535.09 g/mol. Its IUPAC name is N-(4-chlorophenyl)-5-cyano-2-methyl-6-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-thiophen-3-yl-1,4-dihydropyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-(4-chlorophenyl)-5-cyano-2-methyl-6-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-thiophen-3-yl-1,4-dihydropyridine-3-carboxamide
• PubChem CID: 59319574
• Molecular Formula: C27H23ClN4O2S2
• Molecular Weight: 535.09 g/mol
• Exact Mass: 534.10
• IUPAC Name: N-(4-chlorophenyl)-5-cyano-2-methyl-6-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-thiophen-3-yl-1,4-dihydropyridine-3-carboxamide
• SMILES: CC1=C(C(=O)Nc2ccc(Cl)cc2)C(c2ccsc2)C(C#N)=C(SCC(=O)Nc2cccc(C)c2)N1
• InChI: InChI=1S/C27H23ClN4O2S2/c1-16-4-3-5-21(12-16)31-23(33)15-36-27-22(13-29)25(18-10-11-35-14-18)24(17(2)30-27)26(34)32-20-8-6-19(28)7-9-20/h3-12,14,25,30H,15H2,1-2H3,(H,31,33)(H,32,34)
• InChIKey: TYHDKTWJAPLDDX-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 94.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.09
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-5-cyano-2-methyl-6-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-thiophen-3-yl-1,4-dihydropyridine-3-carboxamide?

The IUPAC name of N-(4-chlorophenyl)-5-cyano-2-methyl-6-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-thiophen-3-yl-1,4-dihydropyridine-3-carboxamide (CID 59319574) is N-(4-chlorophenyl)-5-cyano-2-methyl-6-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-thiophen-3-yl-1,4-dihydropyridine-3-carboxamide.

What is the SMILES notation for N-(4-chlorophenyl)-5-cyano-2-methyl-6-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-thiophen-3-yl-1,4-dihydropyridine-3-carboxamide?

The canonical SMILES for N-(4-chlorophenyl)-5-cyano-2-methyl-6-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-thiophen-3-yl-1,4-dihydropyridine-3-carboxamide is CC1=C(C(=O)Nc2ccc(Cl)cc2)C(c2ccsc2)C(C#N)=C(SCC(=O)Nc2cccc(C)c2)N1.

What is the InChIKey of N-(4-chlorophenyl)-5-cyano-2-methyl-6-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-thiophen-3-yl-1,4-dihydropyridine-3-carboxamide?

The InChIKey is TYHDKTWJAPLDDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN4O2S2/c1-16-4-3-5-21(12-16)31-23(33)15-36-27-22(13-29)25(18-10-11-35-14-18)24(17(2)30-27)26(34)32-20-8-6-19(28)7-9-20/h3-12,14,25,30H,15H2,1-2H3,(H,31,33)(H,32,34).

What are the key properties of N-(4-chlorophenyl)-5-cyano-2-methyl-6-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-thiophen-3-yl-1,4-dihydropyridine-3-carboxamide?

N-(4-chlorophenyl)-5-cyano-2-methyl-6-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-thiophen-3-yl-1,4-dihydropyridine-3-carboxamide has a molecular weight of 535.09 g/mol, XLogP of 6.42, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chlorophenyl)-5-cyano-2-methyl-6-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-thiophen-3-yl-1,4-dihydropyridine-3-carboxamide is sourced from PubChem (CID 59319574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).