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

• ChemBase ID: 649159
• Molecular Formular: C22H28N2O4S2
• Molecular Mass: 448.59872
• Monoisotopic Mass: 448.14904939
• SMILES: c1(S(=O)(=O)N2CCCCCC2)c(c2c(s1)CN(CC2)Cc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N1CCCCCC1)Cc1ccccc1
• InChI: InChI=1S/C22H28N2O4S2/c1-28-21(25)20-18-11-14-23(15-17-9-5-4-6-10-17)16-19(18)29-22(20)30(26,27)24-12-7-2-3-8-13-24/h4-6,9-10H,2-3,7-8,11-16H2,1H3
• InChIKey: LZLRBENAOYDTCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.5397224
• LogD (pH = 7.4): 4.0950685
• Log P: 4.1096764
• Molar Refractivity: 119.2923 cm^3
• Polarizability: 46.740566 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: 4.3
• LOG S: -2.9
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 4