methyl 6-(2-phenylpropyl)-2-[(prop-2-en-1-yl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase ID: 520879
• Molecular Formular: C21H26N2O4S2
• Molecular Mass: 434.57214
• Monoisotopic Mass: 434.13339932
• SMILES: c1(c(c2c(s1)CN(CC(c1ccccc1)C)CC2)C(=O)OC)S(=O)(=O)NCC=C
• Canonical SMILES: C=CCNS(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C2)CC(c1ccccc1)C
• InChI: InChI=1S/C21H26N2O4S2/c1-4-11-22-29(25,26)21-19(20(24)27-3)17-10-12-23(14-18(17)28-21)13-15(2)16-8-6-5-7-9-16/h4-9,15,22H,1,10-14H2,2-3H3
• InChIKey: SFVRDWGTZWIINH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-(2-phenylpropyl)-2-[(prop-2-en-1-yl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: methyl 6-(2-phenylpropyl)-2-[(prop-2-en-1-yl)sulfamoyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• Synonyms: methyl 2-[(allylamino)sulfonyl]-6-(2-phenylpropyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.871348
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3326347
• LogD (pH = 7.4): 3.60375
• Log P: 3.5065277
• Molar Refractivity: 116.0419 cm^3
• Polarizability: 45.30657 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.42
• LOG S: -4.12
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 7