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

C29H27ClN4O4S — CID 3325724

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

6-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-5-cyano-N-(2-methoxyphenyl)-2-methyl-4-(5-methylfuran-2-yl)-1,4-dihydropyridine-3-carboxamide (PubChem CID 3325724) has the molecular formula C29H27ClN4O4S and a molecular weight of 563.08 g/mol. Its IUPAC name is 6-[2-(3-chloro-2-methylanilino)-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-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-5-cyano-N-(2-methoxyphenyl)-2-methyl-4-(5-methylfuran-2-yl)-1,4-dihydropyridine-3-carboxamide
• PubChem CID: 3325724
• Molecular Formula: C29H27ClN4O4S
• Molecular Weight: 563.08 g/mol
• Exact Mass: 562.14
• IUPAC Name: 6-[2-(3-chloro-2-methylanilino)-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)Nc2cccc(Cl)c2C)=C(C#N)C1c1ccc(C)o1
• InChI: InChI=1S/C29H27ClN4O4S/c1-16-12-13-24(38-16)27-19(14-31)29(39-15-25(35)33-21-10-7-8-20(30)17(21)2)32-18(3)26(27)28(36)34-22-9-5-6-11-23(22)37-4/h5-13,27,32H,15H2,1-4H3,(H,33,35)(H,34,36)
• InChIKey: MPCMNNQCFRNRIT-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 116.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.08
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[2-(3-chloro-2-methylanilino)-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-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-5-cyano-N-(2-methoxyphenyl)-2-methyl-4-(5-methylfuran-2-yl)-1,4-dihydropyridine-3-carboxamide (CID 3325724) is 6-[2-(3-chloro-2-methylanilino)-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-(3-chloro-2-methylanilino)-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-(3-chloro-2-methylanilino)-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)Nc2cccc(Cl)c2C)=C(C#N)C1c1ccc(C)o1.

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

The InChIKey is MPCMNNQCFRNRIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClN4O4S/c1-16-12-13-24(38-16)27-19(14-31)29(39-15-25(35)33-21-10-7-8-20(30)17(21)2)32-18(3)26(27)28(36)34-22-9-5-6-11-23(22)37-4/h5-13,27,32H,15H2,1-4H3,(H,33,35)(H,34,36).

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

6-[2-(3-chloro-2-methylanilino)-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 563.08 g/mol, XLogP of 6.27, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(3-chloro-2-methylanilino)-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 3325724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).