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

• ChemBase ID: 319200
• Molecular Formular: C13H20N2O4S3
• Molecular Mass: 364.5039
• Monoisotopic Mass: 364.05852013
• SMILES: c1(c(c2c(s1)CNCC2)C(=O)O)S(=O)(=O)NCCSC(C)C
• Canonical SMILES: CC(SCCNS(=O)(=O)c1sc2c(c1C(=O)O)CCNC2)C
• InChI: InChI=1S/C13H20N2O4S3/c1-8(2)20-6-5-15-22(18,19)13-11(12(16)17)9-3-4-14-7-10(9)21-13/h8,14-15H,3-7H2,1-2H3,(H,16,17)
• InChIKey: RLVNVVLIXKJNID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.839501
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.9750957
• LogD (pH = 7.4): -1.0755731
• Log P: -0.9757989
• Molar Refractivity: 89.3679 cm^3
• Polarizability: 35.259254 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.11
• LOG S: -2.81
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 6