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

• ChemBase ID: 495097
• Molecular Formular: C14H23N3O4S2
• Molecular Mass: 361.48012
• Monoisotopic Mass: 361.11299823
• SMILES: c1(S(=O)(=O)N(CCCN(C)C)C)c(c2c(s1)CNCC2)C(=O)O
• Canonical SMILES: CN(CCCN(S(=O)(=O)c1sc2c(c1C(=O)O)CCNC2)C)C
• InChI: InChI=1S/C14H23N3O4S2/c1-16(2)7-4-8-17(3)23(20,21)14-12(13(18)19)10-5-6-15-9-11(10)22-14/h15H,4-9H2,1-3H3,(H,18,19)
• InChIKey: ZWZVVQGZSQYJCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8390255
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -4.6766295
• LogD (pH = 7.4): -2.9434311
• Log P: -2.4406161
• Molar Refractivity: 90.7574 cm^3
• Polarizability: 35.54807 Å^3
• Polar Surface Area: 89.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.26
• LOG S: -2.06
• Polar Surface Area: 89.95 Å^2
• Rotatable Bonds: 6