4-[[2-[[(4R)-3-cyano-5-[(2-methoxyphenyl)carbamoyl]-6-methyl-4-thiophen-2-yl-1,4-dihydropyridin-2-yl]sulfanyl]acetyl]amino]benzoic acid

C28H24N4O5S2 — CID 92534655

About 4-[[2-[[(4R)-3-cyano-5-[(2-methoxyphenyl)carbamoyl]-6-methyl-4-thiophen-2-yl-1,4-dihydropyridin-2-yl]sulfanyl]acetyl]amino]benzoic acid

4-[[2-[[(4R)-3-cyano-5-[(2-methoxyphenyl)carbamoyl]-6-methyl-4-thiophen-2-yl-1,4-dihydropyridin-2-yl]sulfanyl]acetyl]amino]benzoic acid (PubChem CID 92534655) has the molecular formula C28H24N4O5S2 and a molecular weight of 560.66 g/mol. Its IUPAC name is 4-[[2-[[(4R)-3-cyano-5-[(2-methoxyphenyl)carbamoyl]-6-methyl-4-thiophen-2-yl-1,4-dihydropyridin-2-yl]sulfanyl]acetyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[2-[[(4R)-3-cyano-5-[(2-methoxyphenyl)carbamoyl]-6-methyl-4-thiophen-2-yl-1,4-dihydropyridin-2-yl]sulfanyl]acetyl]amino]benzoic acid
• PubChem CID: 92534655
• Molecular Formula: C28H24N4O5S2
• Molecular Weight: 560.66 g/mol
• Exact Mass: 560.12
• IUPAC Name: 4-[[2-[[(4R)-3-cyano-5-[(2-methoxyphenyl)carbamoyl]-6-methyl-4-thiophen-2-yl-1,4-dihydropyridin-2-yl]sulfanyl]acetyl]amino]benzoic acid
• SMILES: COc1ccccc1NC(=O)C1=C(C)NC(SCC(=O)Nc2ccc(C(=O)O)cc2)=C(C#N)[C@@H]1c1cccs1
• InChI: InChI=1S/C28H24N4O5S2/c1-16-24(26(34)32-20-6-3-4-7-21(20)37-2)25(22-8-5-13-38-22)19(14-29)27(30-16)39-15-23(33)31-18-11-9-17(10-12-18)28(35)36/h3-13,25,30H,15H2,1-2H3,(H,31,33)(H,32,34)(H,35,36)/t25-/m1/s1
• InChIKey: JMXFVENWHKJJRD-RUZDIDTESA-N
• XLogP: 5.16
• TPSA: 140.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.66
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[(4R)-3-cyano-5-[(2-methoxyphenyl)carbamoyl]-6-methyl-4-thiophen-2-yl-1,4-dihydropyridin-2-yl]sulfanyl]acetyl]amino]benzoic acid?

The IUPAC name of 4-[[2-[[(4R)-3-cyano-5-[(2-methoxyphenyl)carbamoyl]-6-methyl-4-thiophen-2-yl-1,4-dihydropyridin-2-yl]sulfanyl]acetyl]amino]benzoic acid (CID 92534655) is 4-[[2-[[(4R)-3-cyano-5-[(2-methoxyphenyl)carbamoyl]-6-methyl-4-thiophen-2-yl-1,4-dihydropyridin-2-yl]sulfanyl]acetyl]amino]benzoic acid.

What is the SMILES notation for 4-[[2-[[(4R)-3-cyano-5-[(2-methoxyphenyl)carbamoyl]-6-methyl-4-thiophen-2-yl-1,4-dihydropyridin-2-yl]sulfanyl]acetyl]amino]benzoic acid?

The canonical SMILES for 4-[[2-[[(4R)-3-cyano-5-[(2-methoxyphenyl)carbamoyl]-6-methyl-4-thiophen-2-yl-1,4-dihydropyridin-2-yl]sulfanyl]acetyl]amino]benzoic acid is COc1ccccc1NC(=O)C1=C(C)NC(SCC(=O)Nc2ccc(C(=O)O)cc2)=C(C#N)[C@@H]1c1cccs1.

What is the InChIKey of 4-[[2-[[(4R)-3-cyano-5-[(2-methoxyphenyl)carbamoyl]-6-methyl-4-thiophen-2-yl-1,4-dihydropyridin-2-yl]sulfanyl]acetyl]amino]benzoic acid?

The InChIKey is JMXFVENWHKJJRD-RUZDIDTESA-N. The full InChI is InChI=1S/C28H24N4O5S2/c1-16-24(26(34)32-20-6-3-4-7-21(20)37-2)25(22-8-5-13-38-22)19(14-29)27(30-16)39-15-23(33)31-18-11-9-17(10-12-18)28(35)36/h3-13,25,30H,15H2,1-2H3,(H,31,33)(H,32,34)(H,35,36)/t25-/m1/s1.

What are the key properties of 4-[[2-[[(4R)-3-cyano-5-[(2-methoxyphenyl)carbamoyl]-6-methyl-4-thiophen-2-yl-1,4-dihydropyridin-2-yl]sulfanyl]acetyl]amino]benzoic acid?

4-[[2-[[(4R)-3-cyano-5-[(2-methoxyphenyl)carbamoyl]-6-methyl-4-thiophen-2-yl-1,4-dihydropyridin-2-yl]sulfanyl]acetyl]amino]benzoic acid has a molecular weight of 560.66 g/mol, XLogP of 5.16, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[[(4R)-3-cyano-5-[(2-methoxyphenyl)carbamoyl]-6-methyl-4-thiophen-2-yl-1,4-dihydropyridin-2-yl]sulfanyl]acetyl]amino]benzoic acid is sourced from PubChem (CID 92534655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).