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

C29H28N4O4S — CID 5128951

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

6-[2-(benzylamino)-2-oxoethyl]sulfanyl-5-cyano-N-(2-methoxyphenyl)-2-methyl-4-(5-methylfuran-2-yl)-1,4-dihydropyridine-3-carboxamide (PubChem CID 5128951) has the molecular formula C29H28N4O4S and a molecular weight of 528.63 g/mol. Its IUPAC name is 6-[2-(benzylamino)-2-oxoethyl]sulfanyl-5-cyano-N-(2-methoxyphenyl)-2-methyl-4-(5-methylfuran-2-yl)-1,4-dihydropyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[2-(benzylamino)-2-oxoethyl]sulfanyl-5-cyano-N-(2-methoxyphenyl)-2-methyl-4-(5-methylfuran-2-yl)-1,4-dihydropyridine-3-carboxamide
• PubChem CID: 5128951
• Molecular Formula: C29H28N4O4S
• Molecular Weight: 528.63 g/mol
• Exact Mass: 528.18
• IUPAC Name: 6-[2-(benzylamino)-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)NCc2ccccc2)=C(C#N)C1c1ccc(C)o1
• InChI: InChI=1S/C29H28N4O4S/c1-18-13-14-24(37-18)27-21(15-30)29(38-17-25(34)31-16-20-9-5-4-6-10-20)32-19(2)26(27)28(35)33-22-11-7-8-12-23(22)36-3/h4-14,27,32H,16-17H2,1-3H3,(H,31,34)(H,33,35)
• InChIKey: GAAUMQZSNUYART-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 116.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.63
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 6-[2-(benzylamino)-2-oxoethyl]sulfanyl-5-cyano-N-(2-methoxyphenyl)-2-methyl-4-(5-methylfuran-2-yl)-1,4-dihydropyridine-3-carboxamide (CID 5128951) is 6-[2-(benzylamino)-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 6-[2-(benzylamino)-2-oxoethyl]sulfanyl-5-cyano-N-(2-methoxyphenyl)-2-methyl-4-(5-methylfuran-2-yl)-1,4-dihydropyridine-3-carboxamide?

The canonical SMILES for 6-[2-(benzylamino)-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)NCc2ccccc2)=C(C#N)C1c1ccc(C)o1.

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

The InChIKey is GAAUMQZSNUYART-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O4S/c1-18-13-14-24(37-18)27-21(15-30)29(38-17-25(34)31-16-20-9-5-4-6-10-20)32-19(2)26(27)28(35)33-22-11-7-8-12-23(22)36-3/h4-14,27,32H,16-17H2,1-3H3,(H,31,34)(H,33,35).

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

6-[2-(benzylamino)-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 528.63 g/mol, XLogP of 4.98, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(benzylamino)-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 5128951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).