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

• ChemBase ID: 491014
• Molecular Formular: C25H28N2O4S2
• Molecular Mass: 484.63082
• Monoisotopic Mass: 484.14904939
• SMILES: c1(S(=O)(=O)N2CCCCC2)c(c2c(s1)CN(Cc1c3c(ccc1)cccc3)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N1CCCCC1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C25H28N2O4S2/c1-31-24(28)23-21-12-15-26(16-19-10-7-9-18-8-3-4-11-20(18)19)17-22(21)32-25(23)33(29,30)27-13-5-2-6-14-27/h3-4,7-11H,2,5-6,12-17H2,1H3
• InChIKey: RLRJQLXFWCUBJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-(naphthalen-1-ylmethyl)-2-(piperidine-1-sulfonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: methyl 6-(naphthalen-1-ylmethyl)-2-(piperidine-1-sulfonyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• Synonyms: methyl 6-(1-naphthylmethyl)-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): 3.542404
• LogD (pH = 7.4): 4.5935206
• Log P: 4.6545844
• Molar Refractivity: 131.1415 cm^3
• Polarizability: 52.368336 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: 4.91
• LOG S: -3.93
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 4