5-(5-acetylthiophen-2-yl)-3-(2,4-dimethylbenzenesulfonamido)thiophene-2-carboxylic acid

• ChemBase ID: 6166
• Molecular Formular: C19H17NO5S3
• Molecular Mass: 435.53698
• Monoisotopic Mass: 435.02688565
• SMILES: c1(cc(c(s1)C(=O)O)NS(=O)(=O)c1ccc(cc1C)C)c1ccc(s1)C(=O)C
• Canonical SMILES: Cc1ccc(c(c1)C)S(=O)(=O)Nc1cc(sc1C(=O)O)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C19H17NO5S3/c1-10-4-7-17(11(2)8-10)28(24,25)20-13-9-16(27-18(13)19(22)23)15-6-5-14(26-15)12(3)21/h4-9,20H,1-3H3,(H,22,23)
• InChIKey: CMHHNHDPPWDNAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(5-acetylthiophen-2-yl)-3-(2,4-dimethylbenzenesulfonamido)thiophene-2-carboxylic acid
• IUPAC Traditional name: 5-(5-acetylthiophen-2-yl)-3-(2,4-dimethylbenzenesulfonamido)thiophene-2-carboxylic acid
• Synonyms: 5'-ACETYL-4-{[(2,4-DIMETHYLPHENYL)SULFONYL]AMINO}-2,2'-BITHIOPHENE-5-CARBOXYLIC ACID

Database IDs

• PubChem SID: 99445027; 160969591
• PubChem CID: 9543496

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8044713
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.4698226
• LogD (pH = 7.4): 0.75909126
• Log P: 4.1693845
• Molar Refractivity: 109.1158 cm^3
• Polarizability: 43.150883 Å^3
• Polar Surface Area: 100.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.45
• LOG S: -4.67
• Solubility (Water): 9.30e-03 g/l

DETAILS

DrugBank - DB08556

Drug information: experimental