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

• ChemBase ID: 739747
• Molecular Formular: C14H21N3O5S2
• Molecular Mass: 375.46364
• Monoisotopic Mass: 375.09226279
• SMILES: c1(c(c2c(s1)CNCC2)C(=O)O)S(=O)(=O)NCCNC(=O)C(C)C
• Canonical SMILES: CC(C(=O)NCCNS(=O)(=O)c1sc2c(c1C(=O)O)CCNC2)C
• InChI: InChI=1S/C14H21N3O5S2/c1-8(2)12(18)16-5-6-17-24(21,22)14-11(13(19)20)9-3-4-15-7-10(9)23-14/h8,15,17H,3-7H2,1-2H3,(H,16,18)(H,19,20)
• InChIKey: MBEYGCPUMMAOAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8395216
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -2.0679069
• LogD (pH = 7.4): -2.1684377
• Log P: -2.0686097
• Molar Refractivity: 89.5712 cm^3
• Polarizability: 35.322247 Å^3
• Polar Surface Area: 124.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 4
• Log P: -0.72
• LOG S: -2.63
• Polar Surface Area: 124.6 Å^2
• Rotatable Bonds: 6