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

C28H26N4O2S2 — CID 28868956

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

(4S)-5-cyano-2-methyl-6-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-N-(2-methylphenyl)-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide (PubChem CID 28868956) has the molecular formula C28H26N4O2S2 and a molecular weight of 514.68 g/mol. Its IUPAC name is (4S)-5-cyano-2-methyl-6-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-N-(2-methylphenyl)-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide.

Molecular Properties

• Compound Name: (4S)-5-cyano-2-methyl-6-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-N-(2-methylphenyl)-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide
• PubChem CID: 28868956
• Molecular Formula: C28H26N4O2S2
• Molecular Weight: 514.68 g/mol
• Exact Mass: 514.15
• IUPAC Name: (4S)-5-cyano-2-methyl-6-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-N-(2-methylphenyl)-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide
• SMILES: CC1=C(C(=O)Nc2ccccc2C)[C@H](c2cccs2)C(C#N)=C(SCC(=O)Nc2cccc(C)c2)N1
• InChI: InChI=1S/C28H26N4O2S2/c1-17-8-6-10-20(14-17)31-24(33)16-36-28-21(15-29)26(23-12-7-13-35-23)25(19(3)30-28)27(34)32-22-11-5-4-9-18(22)2/h4-14,26,30H,16H2,1-3H3,(H,31,33)(H,32,34)/t26-/m0/s1
• InChIKey: ULLYGRDKPRTGNI-SANMLTNESA-N
• XLogP: 6.07
• 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	514.68
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (4S)-5-cyano-2-methyl-6-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-N-(2-methylphenyl)-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide (CID 28868956) is (4S)-5-cyano-2-methyl-6-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-N-(2-methylphenyl)-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide.

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

The canonical SMILES for (4S)-5-cyano-2-methyl-6-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-N-(2-methylphenyl)-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide is CC1=C(C(=O)Nc2ccccc2C)[C@H](c2cccs2)C(C#N)=C(SCC(=O)Nc2cccc(C)c2)N1.

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

The InChIKey is ULLYGRDKPRTGNI-SANMLTNESA-N. The full InChI is InChI=1S/C28H26N4O2S2/c1-17-8-6-10-20(14-17)31-24(33)16-36-28-21(15-29)26(23-12-7-13-35-23)25(19(3)30-28)27(34)32-22-11-5-4-9-18(22)2/h4-14,26,30H,16H2,1-3H3,(H,31,33)(H,32,34)/t26-/m0/s1.

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

(4S)-5-cyano-2-methyl-6-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-N-(2-methylphenyl)-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide has a molecular weight of 514.68 g/mol, XLogP of 6.07, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-cyano-2-methyl-6-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-N-(2-methylphenyl)-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide is sourced from PubChem (CID 28868956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).