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

• ChemBase ID: 568409
• Molecular Formular: C22H28N2O4S3
• Molecular Mass: 480.66372
• Monoisotopic Mass: 480.12112039
• SMILES: c1(S(=O)(=O)N2CCSCC2)c(c2c(s1)CN(Cc1cc(cc(c1)C)C)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N1CCSCC1)Cc1cc(C)cc(c1)C
• InChI: InChI=1S/C22H28N2O4S3/c1-15-10-16(2)12-17(11-15)13-23-5-4-18-19(14-23)30-22(20(18)21(25)28-3)31(26,27)24-6-8-29-9-7-24/h10-12H,4-9,13-14H2,1-3H3
• InChIKey: VOANPDPIPOFRDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-[(3,5-dimethylphenyl)methyl]-2-(thiomorpholine-4-sulfonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: methyl 6-[(3,5-dimethylphenyl)methyl]-2-(thiomorpholine-4-sulfonyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• Synonyms: methyl 6-(3,5-dimethylbenzyl)-2-(4-thiomorpholinylsulfonyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.40142
• LogD (pH = 7.4): 4.174498
• Log P: 4.202743
• Molar Refractivity: 127.9918 cm^3
• Polarizability: 49.656506 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: 4.22
• LOG S: -4.0
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 4