4-[2-(thiophen-2-yl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase ID: 537167
• Molecular Formular: C15H15N3OS2
• Molecular Mass: 317.4291
• Monoisotopic Mass: 317.06565412
• SMILES: c12c(ncn(c1=O)CCc1sccc1)sc1c2CCNC1
• Canonical SMILES: O=c1n(CCc2cccs2)cnc2c1c1CCNCc1s2
• InChI: InChI=1S/C15H15N3OS2/c19-15-13-11-3-5-16-8-12(11)21-14(13)17-9-18(15)6-4-10-2-1-7-20-10/h1-2,7,9,16H,3-6,8H2
• InChIKey: ARFMLEYVYLVTLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(thiophen-2-yl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• IUPAC Traditional name: 4-[2-(thiophen-2-yl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• Synonyms: 3-[2-(2-thienyl)ethyl]-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.06120139
• LogD (pH = 7.4): 1.6652883
• Log P: 2.5515482
• Molar Refractivity: 86.7714 cm^3
• Polarizability: 31.864834 Å^3
• Polar Surface Area: 44.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.51
• LOG S: -2.8
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 3