4-(1-benzothiophen-2-ylmethyl)-11-[(cyclopropylmethyl)amino]-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase ID: 331861
• Molecular Formular: C23H23N3OS2
• Molecular Mass: 421.57822
• Monoisotopic Mass: 421.12825437
• SMILES: c12c(ncn(c1=O)Cc1sc3c(c1)cccc3)sc1c2CCC(C1)NCC1CC1
• Canonical SMILES: O=c1n(cnc2c1c1CCC(Cc1s2)NCC1CC1)Cc1cc2c(s1)cccc2
• InChI: InChI=1S/C23H23N3OS2/c27-23-21-18-8-7-16(24-11-14-5-6-14)10-20(18)29-22(21)25-13-26(23)12-17-9-15-3-1-2-4-19(15)28-17/h1-4,9,13-14,16,24H,5-8,10-12H2
• InChIKey: YFFGEMURVBGBLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-benzothiophen-2-ylmethyl)-11-[(cyclopropylmethyl)amino]-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• IUPAC Traditional name: 4-(1-benzothiophen-2-ylmethyl)-11-[(cyclopropylmethyl)amino]-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• Synonyms: 3-(1-benzothien-2-ylmethyl)-7-[(cyclopropylmethyl)amino]-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7074802
• LogD (pH = 7.4): 2.32061
• Log P: 4.932044
• Molar Refractivity: 119.2189 cm^3
• Polarizability: 45.891113 Å^3
• Polar Surface Area: 44.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.75
• LOG S: -5.95
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 5