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

• ChemBase ID: 538652
• Molecular Formular: C14H17N3O4S3
• Molecular Mass: 387.49748
• Monoisotopic Mass: 387.03811904
• SMILES: S(=O)(=O)(c1c(c2c(s1)CNCC2)C(=O)O)N(C(c1scnc1)C)C
• Canonical SMILES: OC(=O)c1c2CCNCc2sc1S(=O)(=O)N(C(c1cncs1)C)C
• InChI: InChI=1S/C14H17N3O4S3/c1-8(10-5-16-7-22-10)17(2)24(20,21)14-12(13(18)19)9-3-4-15-6-11(9)23-14/h5,7-8,15H,3-4,6H2,1-2H3,(H,18,19)
• InChIKey: DHCVOTAZQWFAKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.999265
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.1771753
• LogD (pH = 7.4): -1.2658532
• Log P: -1.178124
• Molar Refractivity: 91.8968 cm^3
• Polarizability: 35.965363 Å^3
• Polar Surface Area: 99.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.19
• LOG S: -2.19
• Polar Surface Area: 99.6 Å^2
• Rotatable Bonds: 4