(4R)-6-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-N-(2-methoxyphenyl)-2-methyl-4-(5-methylfuran-2-yl)-1,4-dihydropyridine-3-carboxamide

C28H25ClN4O4S — CID 1394910

About (4R)-6-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-N-(2-methoxyphenyl)-2-methyl-4-(5-methylfuran-2-yl)-1,4-dihydropyridine-3-carboxamide

(4R)-6-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-N-(2-methoxyphenyl)-2-methyl-4-(5-methylfuran-2-yl)-1,4-dihydropyridine-3-carboxamide (PubChem CID 1394910) has the molecular formula C28H25ClN4O4S and a molecular weight of 549.05 g/mol. Its IUPAC name is (4R)-6-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-N-(2-methoxyphenyl)-2-methyl-4-(5-methylfuran-2-yl)-1,4-dihydropyridine-3-carboxamide.

Molecular Properties

• Compound Name: (4R)-6-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-N-(2-methoxyphenyl)-2-methyl-4-(5-methylfuran-2-yl)-1,4-dihydropyridine-3-carboxamide
• PubChem CID: 1394910
• Molecular Formula: C28H25ClN4O4S
• Molecular Weight: 549.05 g/mol
• Exact Mass: 548.13
• IUPAC Name: (4R)-6-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-N-(2-methoxyphenyl)-2-methyl-4-(5-methylfuran-2-yl)-1,4-dihydropyridine-3-carboxamide
• SMILES: COc1ccccc1NC(=O)C1=C(C)NC(SCC(=O)Nc2ccc(Cl)cc2)=C(C#N)[C@@H]1c1ccc(C)o1
• InChI: InChI=1S/C28H25ClN4O4S/c1-16-8-13-23(37-16)26-20(14-30)28(38-15-24(34)32-19-11-9-18(29)10-12-19)31-17(2)25(26)27(35)33-21-6-4-5-7-22(21)36-3/h4-13,26,31H,15H2,1-3H3,(H,32,34)(H,33,35)/t26-/m1/s1
• InChIKey: XLDYFYPYUOMOIV-AREMUKBSSA-N
• XLogP: 5.96
• TPSA: 116.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.05
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (4R)-6-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-N-(2-methoxyphenyl)-2-methyl-4-(5-methylfuran-2-yl)-1,4-dihydropyridine-3-carboxamide (CID 1394910) is (4R)-6-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-N-(2-methoxyphenyl)-2-methyl-4-(5-methylfuran-2-yl)-1,4-dihydropyridine-3-carboxamide.

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

The canonical SMILES for (4R)-6-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-N-(2-methoxyphenyl)-2-methyl-4-(5-methylfuran-2-yl)-1,4-dihydropyridine-3-carboxamide is COc1ccccc1NC(=O)C1=C(C)NC(SCC(=O)Nc2ccc(Cl)cc2)=C(C#N)[C@@H]1c1ccc(C)o1.

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

The InChIKey is XLDYFYPYUOMOIV-AREMUKBSSA-N. The full InChI is InChI=1S/C28H25ClN4O4S/c1-16-8-13-23(37-16)26-20(14-30)28(38-15-24(34)32-19-11-9-18(29)10-12-19)31-17(2)25(26)27(35)33-21-6-4-5-7-22(21)36-3/h4-13,26,31H,15H2,1-3H3,(H,32,34)(H,33,35)/t26-/m1/s1.

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

(4R)-6-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-N-(2-methoxyphenyl)-2-methyl-4-(5-methylfuran-2-yl)-1,4-dihydropyridine-3-carboxamide has a molecular weight of 549.05 g/mol, XLogP of 5.96, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-6-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-N-(2-methoxyphenyl)-2-methyl-4-(5-methylfuran-2-yl)-1,4-dihydropyridine-3-carboxamide is sourced from PubChem (CID 1394910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).