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

• ChemBase ID: 628448
• Molecular Formular: C15H18N2O4S3
• Molecular Mass: 386.50942
• Monoisotopic Mass: 386.04287007
• SMILES: c1(S(=O)(=O)NC(Cc2sccc2)C)c(c2c(s1)CNCC2)C(=O)O
• Canonical SMILES: CC(NS(=O)(=O)c1sc2c(c1C(=O)O)CCNC2)Cc1cccs1
• InChI: InChI=1S/C15H18N2O4S3/c1-9(7-10-3-2-6-22-10)17-24(20,21)15-13(14(18)19)11-4-5-16-8-12(11)23-15/h2-3,6,9,16-17H,4-5,7-8H2,1H3,(H,18,19)
• InChIKey: MQCVPDHAEHJMDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 1.58
• LOG S: -3.37
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 3

JChem

• Molar Refractivity: 93.7629 cm^3
• Polarizability: 36.783466 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 2.8394537
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.009299587
• LogD (pH = 7.4): -0.09148754
• Log P: 0.008599656