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

• ChemBase ID: 230848
• Molecular Formular: C18H17ClN2O2S2
• Molecular Mass: 392.92278
• Monoisotopic Mass: 392.04199747
• SMILES: n1(c(nc2c(c1=O)c1c(s2)CC(CC1)C)S)c1cc(ccc1OC)Cl
• Canonical SMILES: COc1ccc(cc1n1c(S)nc2c(c1=O)c1CCC(Cc1s2)C)Cl
• InChI: InChI=1S/C18H17ClN2O2S2/c1-9-3-5-11-14(7-9)25-16-15(11)17(22)21(18(24)20-16)12-8-10(19)4-6-13(12)23-2/h4,6,8-9H,3,5,7H2,1-2H3,(H,20,24)
• InChIKey: NEKVGXHUYFKMHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-chloro-2-methoxyphenyl)-11-methyl-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-(5-chloro-2-methoxyphenyl)-11-methyl-5-sulfanyl-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• Synonyms: 3-(5-Chloro-2-methoxy-phenyl)-2-mercapto-7-methyl-5,6,7,8-tetrahydro-3H-benzo[4,5]thieno[2,3-d]pyrimidin-4-one

Database IDs

• MDL Number: MFCD03950776
• PubChem SID: 164286758
• PubChem CID: 3599139

CALCULATED PROPERTIES

• Acid pKa: 5.780221
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.739619
• LogD (pH = 7.4): 4.8782907
• Log P: 5.9065104
• Molar Refractivity: 104.8351 cm^3
• Polarizability: 39.26611 Å^3
• Polar Surface Area: 41.9 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.359

Product Information

• Purity: 95%