(4R)-6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-4-(furan-3-yl)-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxamide

C21H20N4O4S — CID 51398629

About (4R)-6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-4-(furan-3-yl)-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxamide

(4R)-6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-4-(furan-3-yl)-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxamide (PubChem CID 51398629) has the molecular formula C21H20N4O4S and a molecular weight of 424.48 g/mol. Its IUPAC name is (4R)-6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-4-(furan-3-yl)-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxamide.

Molecular Properties

• Compound Name: (4R)-6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-4-(furan-3-yl)-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxamide
• PubChem CID: 51398629
• Molecular Formula: C21H20N4O4S
• Molecular Weight: 424.48 g/mol
• Exact Mass: 424.12
• IUPAC Name: (4R)-6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-4-(furan-3-yl)-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxamide
• SMILES: COc1ccccc1NC(=O)C1=C(C)NC(SCC(N)=O)=C(C#N)[C@@H]1c1ccoc1
• InChI: InChI=1S/C21H20N4O4S/c1-12-18(20(27)25-15-5-3-4-6-16(15)28-2)19(13-7-8-29-10-13)14(9-22)21(24-12)30-11-17(23)26/h3-8,10,19,24H,11H2,1-2H3,(H2,23,26)(H,25,27)/t19-/m0/s1
• InChIKey: DRAUNAIFJKKVNK-IBGZPJMESA-N
• XLogP: 2.84
• TPSA: 130.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.48
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (4R)-6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-4-(furan-3-yl)-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxamide (CID 51398629) is (4R)-6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-4-(furan-3-yl)-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxamide.

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

The canonical SMILES for (4R)-6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-4-(furan-3-yl)-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxamide is COc1ccccc1NC(=O)C1=C(C)NC(SCC(N)=O)=C(C#N)[C@@H]1c1ccoc1.

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

The InChIKey is DRAUNAIFJKKVNK-IBGZPJMESA-N. The full InChI is InChI=1S/C21H20N4O4S/c1-12-18(20(27)25-15-5-3-4-6-16(15)28-2)19(13-7-8-29-10-13)14(9-22)21(24-12)30-11-17(23)26/h3-8,10,19,24H,11H2,1-2H3,(H2,23,26)(H,25,27)/t19-/m0/s1.

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

(4R)-6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-4-(furan-3-yl)-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxamide has a molecular weight of 424.48 g/mol, XLogP of 2.84, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-4-(furan-3-yl)-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxamide is sourced from PubChem (CID 51398629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).