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

C26H20Cl2N4O2S2 — CID 1396967

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

(4R)-5-cyano-6-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-2-methyl-N-phenyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide (PubChem CID 1396967) has the molecular formula C26H20Cl2N4O2S2 and a molecular weight of 555.51 g/mol. Its IUPAC name is (4R)-5-cyano-6-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-2-methyl-N-phenyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide.

Molecular Properties

• Compound Name: (4R)-5-cyano-6-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-2-methyl-N-phenyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide
• PubChem CID: 1396967
• Molecular Formula: C26H20Cl2N4O2S2
• Molecular Weight: 555.51 g/mol
• Exact Mass: 554.04
• IUPAC Name: (4R)-5-cyano-6-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-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)c(Cl)c2)N1
• InChI: InChI=1S/C26H20Cl2N4O2S2/c1-15-23(25(34)32-16-6-3-2-4-7-16)24(21-8-5-11-35-21)18(13-29)26(30-15)36-14-22(33)31-17-9-10-19(27)20(28)12-17/h2-12,24,30H,14H2,1H3,(H,31,33)(H,32,34)/t24-/m1/s1
• InChIKey: DMWLAZFOXPZUQI-XMMPIXPASA-N
• XLogP: 6.76
• 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	555.51
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (4R)-5-cyano-6-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-2-methyl-N-phenyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide (CID 1396967) is (4R)-5-cyano-6-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-2-methyl-N-phenyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide.

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

The canonical SMILES for (4R)-5-cyano-6-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-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)c(Cl)c2)N1.

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

The InChIKey is DMWLAZFOXPZUQI-XMMPIXPASA-N. The full InChI is InChI=1S/C26H20Cl2N4O2S2/c1-15-23(25(34)32-16-6-3-2-4-7-16)24(21-8-5-11-35-21)18(13-29)26(30-15)36-14-22(33)31-17-9-10-19(27)20(28)12-17/h2-12,24,30H,14H2,1H3,(H,31,33)(H,32,34)/t24-/m1/s1.

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

(4R)-5-cyano-6-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-2-methyl-N-phenyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide has a molecular weight of 555.51 g/mol, XLogP of 6.76, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-5-cyano-6-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-2-methyl-N-phenyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide is sourced from PubChem (CID 1396967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).