3-chloro-5-{[(4-chlorophenyl)sulfanyl]methyl}-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene

• ChemBase ID: 232904
• Molecular Formular: C17H14Cl2N2S2
• Molecular Mass: 381.34246
• Monoisotopic Mass: 379.99754582
• SMILES: c12c(sc3c2CCCC3)nc(nc1Cl)CSc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)SCc1nc(Cl)c2c(n1)sc1c2CCCC1
• InChI: InChI=1S/C17H14Cl2N2S2/c18-10-5-7-11(8-6-10)22-9-14-20-16(19)15-12-3-1-2-4-13(12)23-17(15)21-14/h5-8H,1-4,9H2
• InChIKey: GSDJPPPIGUQAPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-{[(4-chlorophenyl)sulfanyl]methyl}-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraene
• IUPAC Traditional name: 3-chloro-5-{[(4-chlorophenyl)sulfanyl]methyl}-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraene
• Synonyms: 4-chloro-2-{[(4-chlorophenyl)thio]methyl}-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidine

Database IDs

• MDL Number: MFCD06368061
• PubChem SID: 164288814
• PubChem CID: 2442986

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.7305756
• LogD (pH = 7.4): 6.7305756
• Log P: 6.7305756
• Molar Refractivity: 101.136 cm^3
• Polarizability: 38.829266 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 95 - 97°C
• Hydrophobicity(logP): 6.085

Product Information

• Purity: 95%