4-(3-chloro-4-methylphenyl)-5-sulfanylidene-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-dien-3-one

• ChemBase ID: 249977
• Molecular Formular: C18H17ClN2OS2
• Molecular Mass: 376.92338
• Monoisotopic Mass: 376.04708285
• SMILES: n1(c(=S)[nH]c2c(c1=O)c1c(s2)CCCCC1)c1cc(c(cc1)C)Cl
• Canonical SMILES: Clc1cc(ccc1C)n1c(=S)[nH]c2c(c1=O)c1CCCCCc1s2
• InChI: InChI=1S/C18H17ClN2OS2/c1-10-7-8-11(9-13(10)19)21-17(22)15-12-5-3-2-4-6-14(12)24-16(15)20-18(21)23/h7-9H,2-6H2,1H3,(H,20,23)
• InChIKey: SIUVPXCXVMTVMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-chloro-4-methylphenyl)-5-sulfanylidene-8-thia-4,6-diazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),2(7)-dien-3-one
• IUPAC Traditional name: 4-(3-chloro-4-methylphenyl)-5-sulfanylidene-8-thia-4,6-diazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),2(7)-dien-3-one
• Synonyms: 3-(3-chloro-4-methylphenyl)-2-thioxo-1,2,3,5,6,7,8,9-octahydro-4H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-4-one

Database IDs

• MDL Number: MFCD07366343
• PubChem SID: 164305887
• PubChem CID: 4962833

CALCULATED PROPERTIES

• Acid pKa: 8.010853
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 6.6103473
• LogD (pH = 7.4): 6.5217214
• Log P: 6.611618
• Molar Refractivity: 104.5743 cm^3
• Polarizability: 39.24612 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 5.903

Product Information

• Purity: 95%