5-(1-benzothiophen-2-ylmethyl)-8-ethoxy-2-(3,4,5-trimethoxyphenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine

• ChemBase ID: 529507
• Molecular Formular: C29H31NO4S2
• Molecular Mass: 521.69074
• Monoisotopic Mass: 521.16945048
• SMILES: N1(c2c(SC(c3cc(c(c(c3)OC)OC)OC)CC1)cc(cc2)OCC)Cc1sc2c(c1)cccc2
• Canonical SMILES: CCOc1ccc2c(c1)SC(CCN2Cc1cc2c(s1)cccc2)c1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C29H31NO4S2/c1-5-34-21-10-11-23-28(17-21)36-27(20-15-24(31-2)29(33-4)25(16-20)32-3)12-13-30(23)18-22-14-19-8-6-7-9-26(19)35-22/h6-11,14-17,27H,5,12-13,18H2,1-4H3
• InChIKey: MSHDTALIMFNUBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1-benzothiophen-2-ylmethyl)-8-ethoxy-2-(3,4,5-trimethoxyphenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine
• IUPAC Traditional name: 5-(1-benzothiophen-2-ylmethyl)-8-ethoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-1,5-benzothiazepine
• Synonyms: 5-(1-benzothien-2-ylmethyl)-8-ethoxy-2-(3,4,5-trimethoxyphenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 6.6330113
• LogD (pH = 7.4): 6.6336775
• Log P: 6.633686
• Molar Refractivity: 148.8613 cm^3
• Polarizability: 58.420315 Å^3
• Polar Surface Area: 40.16 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 7.26
• LOG S: -8.11
• Polar Surface Area: 40.16 Å^2
• Rotatable Bonds: 3