methyl 2-[(2,3-dihydro-1H-inden-5-yl)sulfamoyl]-6-[3-(methylsulfanyl)propanoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase ID: 832811
• Molecular Formular: C22H26N2O5S3
• Molecular Mass: 494.64724
• Monoisotopic Mass: 494.10038494
• SMILES: c1(S(=O)(=O)Nc2cc3c(cc2)CCC3)c(c2c(s1)CN(C(=O)CCSC)CC2)C(=O)OC
• Canonical SMILES: CSCCC(=O)N1CCc2c(C1)sc(c2C(=O)OC)S(=O)(=O)Nc1ccc2c(c1)CCC2
• InChI: InChI=1S/C22H26N2O5S3/c1-29-21(26)20-17-8-10-24(19(25)9-11-30-2)13-18(17)31-22(20)32(27,28)23-16-7-6-14-4-3-5-15(14)12-16/h6-7,12,23H,3-5,8-11,13H2,1-2H3
• InChIKey: MLTVJHWMNQQQJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(2,3-dihydro-1H-inden-5-yl)sulfamoyl]-6-[3-(methylsulfanyl)propanoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: methyl 2-[(2,3-dihydro-1H-inden-5-yl)sulfamoyl]-6-[3-(methylsulfanyl)propanoyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• Synonyms: methyl 2-[(2,3-dihydro-1H-inden-5-ylamino)sulfonyl]-6-[3-(methylthio)propanoyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.7290177
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6441164
• LogD (pH = 7.4): 2.9396324
• Log P: 3.8172739
• Molar Refractivity: 127.0512 cm^3
• Polarizability: 49.462376 Å^3
• Polar Surface Area: 92.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.65
• LOG S: -5.29
• Polar Surface Area: 92.78 Å^2
• Rotatable Bonds: 5