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

• ChemBase ID: 766250
• Molecular Formular: C22H28N2O4S2
• Molecular Mass: 448.59872
• Monoisotopic Mass: 448.14904939
• SMILES: c1(S(=O)(=O)N2CCCCC2)c(c2c(s1)CN(Cc1cc(ccc1)C)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N1CCCCC1)Cc1cccc(c1)C
• InChI: InChI=1S/C22H28N2O4S2/c1-16-7-6-8-17(13-16)14-23-12-9-18-19(15-23)29-22(20(18)21(25)28-2)30(26,27)24-10-4-3-5-11-24/h6-8,13H,3-5,9-12,14-15H2,1-2H3
• InChIKey: KPXJRVQTJYETIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-[(3-methylphenyl)methyl]-2-(piperidine-1-sulfonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: methyl 6-[(3-methylphenyl)methyl]-2-(piperidine-1-sulfonyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• Synonyms: methyl 6-(3-methylbenzyl)-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): 3.4973035
• LogD (pH = 7.4): 4.1582117
• Log P: 4.178529
• Molar Refractivity: 119.7325 cm^3
• Polarizability: 46.66515 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: 4.24
• LOG S: -3.53
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 4