(4S)-5-cyano-2-methyl-N-(2-methylphenyl)-6-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide

C28H23F3N4O2S2 — CID 98368322

About (4S)-5-cyano-2-methyl-N-(2-methylphenyl)-6-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide

(4S)-5-cyano-2-methyl-N-(2-methylphenyl)-6-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide (PubChem CID 98368322) has the molecular formula C28H23F3N4O2S2 and a molecular weight of 568.65 g/mol. Its IUPAC name is (4S)-5-cyano-2-methyl-N-(2-methylphenyl)-6-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide.

Molecular Properties

• Compound Name: (4S)-5-cyano-2-methyl-N-(2-methylphenyl)-6-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide
• PubChem CID: 98368322
• Molecular Formula: C28H23F3N4O2S2
• Molecular Weight: 568.65 g/mol
• Exact Mass: 568.12
• IUPAC Name: (4S)-5-cyano-2-methyl-N-(2-methylphenyl)-6-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide
• SMILES: CC1=C(C(=O)Nc2ccccc2C)[C@H](c2cccs2)C(C#N)=C(SCC(=O)Nc2ccccc2C(F)(F)F)N1
• InChI: InChI=1S/C28H23F3N4O2S2/c1-16-8-3-5-10-20(16)35-26(37)24-17(2)33-27(18(14-32)25(24)22-12-7-13-38-22)39-15-23(36)34-21-11-6-4-9-19(21)28(29,30)31/h3-13,25,33H,15H2,1-2H3,(H,34,36)(H,35,37)/t25-/m0/s1
• InChIKey: IMHMLNIXEBICIY-VWLOTQADSA-N
• XLogP: 6.78
• TPSA: 94.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.65
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (4S)-5-cyano-2-methyl-N-(2-methylphenyl)-6-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide (CID 98368322) is (4S)-5-cyano-2-methyl-N-(2-methylphenyl)-6-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide.

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

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

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

The InChIKey is IMHMLNIXEBICIY-VWLOTQADSA-N. The full InChI is InChI=1S/C28H23F3N4O2S2/c1-16-8-3-5-10-20(16)35-26(37)24-17(2)33-27(18(14-32)25(24)22-12-7-13-38-22)39-15-23(36)34-21-11-6-4-9-19(21)28(29,30)31/h3-13,25,33H,15H2,1-2H3,(H,34,36)(H,35,37)/t25-/m0/s1.

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

(4S)-5-cyano-2-methyl-N-(2-methylphenyl)-6-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide has a molecular weight of 568.65 g/mol, XLogP of 6.78, 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-N-(2-methylphenyl)-6-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide is sourced from PubChem (CID 98368322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).