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

• ChemBase ID: 518132
• Molecular Formular: C23H30N2O4S2
• Molecular Mass: 462.6253
• Monoisotopic Mass: 462.16469945
• SMILES: c1(S(=O)(=O)N2CCCCC2)c(c2c(s1)CN(Cc1c(cc(cc1)C)C)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N1CCCCC1)Cc1ccc(cc1C)C
• InChI: InChI=1S/C23H30N2O4S2/c1-16-7-8-18(17(2)13-16)14-24-12-9-19-20(15-24)30-23(21(19)22(26)29-3)31(27,28)25-10-5-4-6-11-25/h7-8,13H,4-6,9-12,14-15H2,1-3H3
• InChIKey: PXMGYDNIENKYFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-[(2,4-dimethylphenyl)methyl]-2-(piperidine-1-sulfonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: methyl 6-[(2,4-dimethylphenyl)methyl]-2-(piperidine-1-sulfonyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• Synonyms: methyl 6-(2,4-dimethylbenzyl)-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): 3.8845782
• LogD (pH = 7.4): 4.6632495
• Log P: 4.6919503
• Molar Refractivity: 124.7737 cm^3
• Polarizability: 48.425808 Å^3
• Polar Surface Area: 66.92 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: 4.68
• LOG S: -3.76
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 4