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

• ChemBase ID: 230030
• Molecular Formular: C17H15ClN2OS2
• Molecular Mass: 362.8968
• Monoisotopic Mass: 362.03143279
• SMILES: n1(c(nc2c(c1=O)c1c(s2)CCCC1)S)c1c(c(Cl)ccc1)C
• Canonical SMILES: Clc1cccc(c1C)n1c(S)nc2c(c1=O)c1CCCCc1s2
• InChI: InChI=1S/C17H15ClN2OS2/c1-9-11(18)6-4-7-12(9)20-16(21)14-10-5-2-3-8-13(10)23-15(14)19-17(20)22/h4,6-7H,2-3,5,8H2,1H3,(H,19,22)
• InChIKey: FTMSLHTWGUQNBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-chloro-2-methylphenyl)-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: 4-(3-chloro-2-methylphenyl)-5-sulfanyl-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• Synonyms: 3-(3-Chloro-2-methyl-phenyl)-2-mercapto-5,6,7,8-tetrahydro-3H-benzo[4,5]thieno[2,3-d]pyrimidin-4-one

Database IDs

• MDL Number: MFCD02724834
• PubChem SID: 164285940
• PubChem CID: 2360863

CALCULATED PROPERTIES

• Acid pKa: 5.833294
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.1399508
• LogD (pH = 7.4): 5.2751007
• Log P: 6.290584
• Molar Refractivity: 98.8645 cm^3
• Polarizability: 36.655373 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.344

Product Information

• Purity: 95%