5-(5-acetylthiophen-2-yl)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbenzoic acid

C27H24N2O6S2 — CID 21310972

About 5-(5-acetylthiophen-2-yl)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbenzoic acid

5-(5-acetylthiophen-2-yl)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbenzoic acid (PubChem CID 21310972) has the molecular formula C27H24N2O6S2 and a molecular weight of 536.63 g/mol. Its IUPAC name is 5-(5-acetylthiophen-2-yl)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbenzoic acid.

Molecular Properties

• Compound Name: 5-(5-acetylthiophen-2-yl)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbenzoic acid
• PubChem CID: 21310972
• Molecular Formula: C27H24N2O6S2
• Molecular Weight: 536.63 g/mol
• Exact Mass: 536.11
• IUPAC Name: 5-(5-acetylthiophen-2-yl)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbenzoic acid
• SMILES: COc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C)cc(-c3ccc(C(C)=O)s3)cc2C(=O)O)cc1
• InChI: InChI=1S/C27H24N2O6S2/c1-17-13-20(25-11-10-24(36-25)18(2)30)14-23(27(31)32)26(17)29(16-19-5-4-12-28-15-19)37(33,34)22-8-6-21(35-3)7-9-22/h4-15H,16H2,1-3H3,(H,31,32)
• InChIKey: PYZQYNFLSZIHMO-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 113.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.63
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-(5-acetylthiophen-2-yl)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbenzoic acid?

The IUPAC name of 5-(5-acetylthiophen-2-yl)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbenzoic acid (CID 21310972) is 5-(5-acetylthiophen-2-yl)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbenzoic acid.

What is the SMILES notation for 5-(5-acetylthiophen-2-yl)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbenzoic acid?

The canonical SMILES for 5-(5-acetylthiophen-2-yl)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbenzoic acid is COc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C)cc(-c3ccc(C(C)=O)s3)cc2C(=O)O)cc1.

What is the InChIKey of 5-(5-acetylthiophen-2-yl)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbenzoic acid?

The InChIKey is PYZQYNFLSZIHMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O6S2/c1-17-13-20(25-11-10-24(36-25)18(2)30)14-23(27(31)32)26(17)29(16-19-5-4-12-28-15-19)37(33,34)22-8-6-21(35-3)7-9-22/h4-15H,16H2,1-3H3,(H,31,32).

What are the key properties of 5-(5-acetylthiophen-2-yl)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbenzoic acid?

5-(5-acetylthiophen-2-yl)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbenzoic acid has a molecular weight of 536.63 g/mol, XLogP of 5.42, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(5-acetylthiophen-2-yl)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbenzoic acid is sourced from PubChem (CID 21310972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).