methyl 6-(2-phenylpropanoyl)-2-(piperidine-1-sulfonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase ID: 650186
• Molecular Formular: C23H28N2O5S2
• Molecular Mass: 476.60882
• Monoisotopic Mass: 476.14396401
• SMILES: c1(S(=O)(=O)N2CCCCC2)c(c2c(s1)CN(C(=O)C(c1ccccc1)C)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N1CCCCC1)C(=O)C(c1ccccc1)C
• InChI: InChI=1S/C23H28N2O5S2/c1-16(17-9-5-3-6-10-17)21(26)24-14-11-18-19(15-24)31-23(20(18)22(27)30-2)32(28,29)25-12-7-4-8-13-25/h3,5-6,9-10,16H,4,7-8,11-15H2,1-2H3
• InChIKey: XEVPCTSAWJJNFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-(2-phenylpropanoyl)-2-(piperidine-1-sulfonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: methyl 6-(2-phenylpropanoyl)-2-(piperidine-1-sulfonyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• Synonyms: methyl 6-(2-phenylpropanoyl)-2-(1-piperidinylsulfonyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.5448549
• LogD (pH = 7.4): 3.5448549
• Log P: 3.5448549
• Molar Refractivity: 123.6463 cm^3
• Polarizability: 48.38409 Å^3
• Polar Surface Area: 83.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.82
• LOG S: -4.19
• Polar Surface Area: 83.99 Å^2
• Rotatable Bonds: 4