2-{[(2-methyl-1,3-thiazol-4-yl)methyl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid

• ChemBase ID: 621470
• Molecular Formular: C13H15N3O4S3
• Molecular Mass: 373.4709
• Monoisotopic Mass: 373.02246898
• SMILES: c1(c(c2c(s1)CNCC2)C(=O)O)S(=O)(=O)NCc1nc(sc1)C
• Canonical SMILES: Cc1scc(n1)CNS(=O)(=O)c1sc2c(c1C(=O)O)CCNC2
• InChI: InChI=1S/C13H15N3O4S3/c1-7-16-8(6-21-7)4-15-23(19,20)13-11(12(17)18)9-2-3-14-5-10(9)22-13/h6,14-15H,2-5H2,1H3,(H,17,18)
• InChIKey: PQFYRWWGGQCZOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2-methyl-1,3-thiazol-4-yl)methyl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-{[(2-methyl-1,3-thiazol-4-yl)methyl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• Synonyms: 2-({[(2-methyl-1,3-thiazol-4-yl)methyl]amino}sulfonyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.5453668
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.7464229
• LogD (pH = 7.4): -1.8466097
• Log P: -1.7483833
• Molar Refractivity: 86.7157 cm^3
• Polarizability: 34.069717 Å^3
• Polar Surface Area: 108.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.02
• LOG S: -1.94
• Polar Surface Area: 108.39 Å^2
• Rotatable Bonds: 4