(4S)-6-[(2-chlorophenyl)methylsulfanyl]-5-cyano-4-(2-fluorophenyl)-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxamide

C28H23ClFN3O2S — CID 51417983

About (4S)-6-[(2-chlorophenyl)methylsulfanyl]-5-cyano-4-(2-fluorophenyl)-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxamide

(4S)-6-[(2-chlorophenyl)methylsulfanyl]-5-cyano-4-(2-fluorophenyl)-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxamide (PubChem CID 51417983) has the molecular formula C28H23ClFN3O2S and a molecular weight of 520.03 g/mol. Its IUPAC name is (4S)-6-[(2-chlorophenyl)methylsulfanyl]-5-cyano-4-(2-fluorophenyl)-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxamide.

Molecular Properties

• Compound Name: (4S)-6-[(2-chlorophenyl)methylsulfanyl]-5-cyano-4-(2-fluorophenyl)-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxamide
• PubChem CID: 51417983
• Molecular Formula: C28H23ClFN3O2S
• Molecular Weight: 520.03 g/mol
• Exact Mass: 519.12
• IUPAC Name: (4S)-6-[(2-chlorophenyl)methylsulfanyl]-5-cyano-4-(2-fluorophenyl)-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxamide
• SMILES: COc1ccccc1NC(=O)C1=C(C)NC(SCc2ccccc2Cl)=C(C#N)[C@@H]1c1ccccc1F
• InChI: InChI=1S/C28H23ClFN3O2S/c1-17-25(27(34)33-23-13-7-8-14-24(23)35-2)26(19-10-4-6-12-22(19)30)20(15-31)28(32-17)36-16-18-9-3-5-11-21(18)29/h3-14,26,32H,16H2,1-2H3,(H,33,34)/t26-/m0/s1
• InChIKey: NJNHPTHYMQKNJO-SANMLTNESA-N
• XLogP: 6.76
• TPSA: 74.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.03
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (4S)-6-[(2-chlorophenyl)methylsulfanyl]-5-cyano-4-(2-fluorophenyl)-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxamide?

The IUPAC name of (4S)-6-[(2-chlorophenyl)methylsulfanyl]-5-cyano-4-(2-fluorophenyl)-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxamide (CID 51417983) is (4S)-6-[(2-chlorophenyl)methylsulfanyl]-5-cyano-4-(2-fluorophenyl)-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxamide.

What is the SMILES notation for (4S)-6-[(2-chlorophenyl)methylsulfanyl]-5-cyano-4-(2-fluorophenyl)-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxamide?

The canonical SMILES for (4S)-6-[(2-chlorophenyl)methylsulfanyl]-5-cyano-4-(2-fluorophenyl)-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxamide is COc1ccccc1NC(=O)C1=C(C)NC(SCc2ccccc2Cl)=C(C#N)[C@@H]1c1ccccc1F.

What is the InChIKey of (4S)-6-[(2-chlorophenyl)methylsulfanyl]-5-cyano-4-(2-fluorophenyl)-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxamide?

The InChIKey is NJNHPTHYMQKNJO-SANMLTNESA-N. The full InChI is InChI=1S/C28H23ClFN3O2S/c1-17-25(27(34)33-23-13-7-8-14-24(23)35-2)26(19-10-4-6-12-22(19)30)20(15-31)28(32-17)36-16-18-9-3-5-11-21(18)29/h3-14,26,32H,16H2,1-2H3,(H,33,34)/t26-/m0/s1.

What are the key properties of (4S)-6-[(2-chlorophenyl)methylsulfanyl]-5-cyano-4-(2-fluorophenyl)-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxamide?

(4S)-6-[(2-chlorophenyl)methylsulfanyl]-5-cyano-4-(2-fluorophenyl)-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxamide has a molecular weight of 520.03 g/mol, XLogP of 6.76, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-6-[(2-chlorophenyl)methylsulfanyl]-5-cyano-4-(2-fluorophenyl)-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxamide is sourced from PubChem (CID 51417983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).