5-(benzylamino)-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase ID: 252036
• Molecular Formular: C17H17N3OS
• Molecular Mass: 311.40138
• Monoisotopic Mass: 311.10923318
• SMILES: c12c(c(=O)[nH]c(n1)NCc1ccccc1)c1c(s2)CCCC1
• Canonical SMILES: O=c1[nH]c(NCc2ccccc2)nc2c1c1CCCCc1s2
• InChI: InChI=1S/C17H17N3OS/c21-15-14-12-8-4-5-9-13(12)22-16(14)20-17(19-15)18-10-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2,(H2,18,19,20,21)
• InChIKey: CFKWGGPBLCVUPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 66607-49-6
• MDL Number: MFCD01106654
• PubChem SID: 164307946
• PubChem CID: 1067670

CALCULATED PROPERTIES

• Acid pKa: 10.905986
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.9183295
• LogD (pH = 7.4): 4.0294957
• Log P: 4.030276
• Molar Refractivity: 89.2619 cm^3
• Polarizability: 32.708378 Å^3
• Polar Surface Area: 53.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130 - 132°C
• Hydrophobicity(logP): 3.824

Product Information

• Purity: 95%