methyl 6-[(2E)-3-phenylprop-2-en-1-yl]-2-(pyrrolidine-1-sulfonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase ID: 330304
• Molecular Formular: C22H26N2O4S2
• Molecular Mass: 446.58284
• Monoisotopic Mass: 446.13339932
• SMILES: c1(S(=O)(=O)N2CCCC2)c(c2c(s1)CN(CC2)C/C=C/c1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N1CCCC1)C/C=C/c1ccccc1
• InChI: InChI=1S/C22H26N2O4S2/c1-28-21(25)20-18-11-15-23(12-7-10-17-8-3-2-4-9-17)16-19(18)29-22(20)30(26,27)24-13-5-6-14-24/h2-4,7-10H,5-6,11-16H2,1H3/b10-7+
• InChIKey: GBAUYIVWKUBWJP-JXMROGBWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-[(2E)-3-phenylprop-2-en-1-yl]-2-(pyrrolidine-1-sulfonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: methyl 6-[(2E)-3-phenylprop-2-en-1-yl]-2-(pyrrolidine-1-sulfonyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• Synonyms: methyl 6-[(2E)-3-phenyl-2-propen-1-yl]-2-(1-pyrrolidinylsulfonyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.325315
• LogD (pH = 7.4): 3.818582
• Log P: 3.8304546
• Molar Refractivity: 120.4089 cm^3
• Polarizability: 46.56947 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.17
• LOG S: -3.8
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 5