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

C26H21ClN4O2S2 — CID 1391291

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

(4S)-6-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-2-methyl-N-phenyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide (PubChem CID 1391291) has the molecular formula C26H21ClN4O2S2 and a molecular weight of 521.07 g/mol. Its IUPAC name is (4S)-6-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-2-methyl-N-phenyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide.

Molecular Properties

• Compound Name: (4S)-6-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-2-methyl-N-phenyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide
• PubChem CID: 1391291
• Molecular Formula: C26H21ClN4O2S2
• Molecular Weight: 521.07 g/mol
• Exact Mass: 520.08
• IUPAC Name: (4S)-6-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-2-methyl-N-phenyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide
• SMILES: CC1=C(C(=O)Nc2ccccc2)[C@H](c2cccs2)C(C#N)=C(SCC(=O)Nc2ccc(Cl)cc2)N1
• InChI: InChI=1S/C26H21ClN4O2S2/c1-16-23(25(33)31-18-6-3-2-4-7-18)24(21-8-5-13-34-21)20(14-28)26(29-16)35-15-22(32)30-19-11-9-17(27)10-12-19/h2-13,24,29H,15H2,1H3,(H,30,32)(H,31,33)/t24-/m0/s1
• InChIKey: DBWUDCFTPWUTQJ-DEOSSOPVSA-N
• XLogP: 6.11
• TPSA: 94.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.07
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (4S)-6-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-2-methyl-N-phenyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide (CID 1391291) is (4S)-6-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-2-methyl-N-phenyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide.

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

The canonical SMILES for (4S)-6-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-2-methyl-N-phenyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide is CC1=C(C(=O)Nc2ccccc2)[C@H](c2cccs2)C(C#N)=C(SCC(=O)Nc2ccc(Cl)cc2)N1.

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

The InChIKey is DBWUDCFTPWUTQJ-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H21ClN4O2S2/c1-16-23(25(33)31-18-6-3-2-4-7-18)24(21-8-5-13-34-21)20(14-28)26(29-16)35-15-22(32)30-19-11-9-17(27)10-12-19/h2-13,24,29H,15H2,1H3,(H,30,32)(H,31,33)/t24-/m0/s1.

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

(4S)-6-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-2-methyl-N-phenyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide has a molecular weight of 521.07 g/mol, XLogP of 6.11, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-6-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-2-methyl-N-phenyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide is sourced from PubChem (CID 1391291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).