11-methyl-4-(prop-2-en-1-yl)-5-sulfanyl-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase ID: 118816
• Molecular Formular: C14H16N2OS2
• Molecular Mass: 292.41964
• Monoisotopic Mass: 292.07040514
• SMILES: c12c(nc(n(c1=O)CC=C)S)sc1c2CCC(C1)C
• Canonical SMILES: C=CCn1c(S)nc2c(c1=O)c1CCC(Cc1s2)C
• InChI: InChI=1S/C14H16N2OS2/c1-3-6-16-13(17)11-9-5-4-8(2)7-10(9)19-12(11)15-14(16)18/h3,8H,1,4-7H2,2H3,(H,15,18)
• InChIKey: BQGPJUIDDGGYJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-methyl-4-(prop-2-en-1-yl)-5-sulfanyl-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• IUPAC Traditional name: 11-methyl-4-(prop-2-en-1-yl)-5-sulfanyl-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• Synonyms: 3-allyl-2-mercapto-7-methyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one; 3-Allyl-2-mercapto-7-methyl-5,6,7,8-tetrahydro-3H-benzo[4,5]thieno[2,3-d]pyrimidin-4-one

Database IDs

• CAS Number: 307512-22-7
• MDL Number: MFCD01552441
• PubChem SID: 162103179
• PubChem CID: 2813779

CALCULATED PROPERTIES

• Acid pKa: 6.4702864
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.4931827
• LogD (pH = 7.4): 3.7632432
• Log P: 4.5334287
• Molar Refractivity: 82.9522 cm^3
• Polarizability: 30.357527 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 228 - 230°C
• Partition Coefficient: 3.215
• Hydrophobicity(logP): 4.006

Product Information

• Purity: 95%; 95+%