3-(5-carbamoylthiophen-3-yl)benzoic acid

• ChemBase ID: 770246
• Molecular Formular: C12H9NO3S
• Molecular Mass: 247.26976
• Monoisotopic Mass: 247.03031415
• SMILES: c1(cc(cs1)c1cc(C(=O)O)ccc1)C(=O)N
• Canonical SMILES: OC(=O)c1cccc(c1)c1csc(c1)C(=O)N
• InChI: InChI=1S/C12H9NO3S/c13-11(14)10-5-9(6-17-10)7-2-1-3-8(4-7)12(15)16/h1-6H,(H2,13,14)(H,15,16)
• InChIKey: PCSUZUKPEXIGIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-carbamoylthiophen-3-yl)benzoic acid
• IUPAC Traditional name: 3-(5-carbamoylthiophen-3-yl)benzoic acid
• Synonyms: 3-[5-(aminocarbonyl)-3-thienyl]benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9939482
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5262824
• LogD (pH = 7.4): -1.1209552
• Log P: 2.0415757
• Molar Refractivity: 64.4187 cm^3
• Polarizability: 25.112751 Å^3
• Polar Surface Area: 80.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.14
• LOG S: -2.83
• Polar Surface Area: 80.39 Å^2
• Rotatable Bonds: 3