5-phenyl-3-[N-(propan-2-yl)2,4-dichlorobenzamido]thiophene-2-carboxylic acid

• ChemBase ID: 3069
• Molecular Formular: C21H17Cl2NO3S
• Molecular Mass: 434.33558
• Monoisotopic Mass: 433.03061977
• SMILES: CC(C)N(C(=O)c1c(Cl)cc(Cl)cc1)c1c(sc(c1)c1ccccc1)C(=O)O
• Canonical SMILES: Clc1ccc(c(c1)Cl)C(=O)N(c1cc(sc1C(=O)O)c1ccccc1)C(C)C
• InChI: InChI=1S/C21H17Cl2NO3S/c1-12(2)24(20(25)15-9-8-14(22)10-16(15)23)17-11-18(28-19(17)21(26)27)13-6-4-3-5-7-13/h3-12H,1-2H3,(H,26,27)
• InChIKey: UKNZREOUDLFUFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-phenyl-3-[N-(propan-2-yl)2,4-dichlorobenzamido]thiophene-2-carboxylic acid
• IUPAC Traditional name: 3-(N-isopropyl2,4-dichlorobenzamido)-5-phenylthiophene-2-carboxylic acid
• Synonyms: 3-[(2,4-Dichlorobenzoyl)(Isopropyl)Amino]-5-Phenylthiophene-2-Carboxylic Acid

Database IDs

• PubChem SID: 160966515; 46507061
• PubChem CID: 657065

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5584219
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.1896214
• LogD (pH = 7.4): 2.7679636
• Log P: 6.125065
• Molar Refractivity: 112.5508 cm^3
• Polarizability: 44.18794 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 5.37
• LOG S: -6.2
• Solubility (Water): 2.76e-04 g/l

DETAILS

DrugBank - DB03388

Drug information: experimental