3-chloro-11-methyl-5-(pyrrolidin-1-ylmethyl)-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene

• ChemBase ID: 234006
• Molecular Formular: C16H20ClN3S
• Molecular Mass: 321.8681
• Monoisotopic Mass: 321.10664634
• SMILES: c12c(sc3c1CCC(C3)C)nc(nc2Cl)CN1CCCC1
• Canonical SMILES: CC1CCc2c(C1)sc1c2c(Cl)nc(n1)CN1CCCC1
• InChI: InChI=1S/C16H20ClN3S/c1-10-4-5-11-12(8-10)21-16-14(11)15(17)18-13(19-16)9-20-6-2-3-7-20/h10H,2-9H2,1H3
• InChIKey: RVNLJOQXBUQMNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-11-methyl-5-(pyrrolidin-1-ylmethyl)-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraene
• IUPAC Traditional name: 3-chloro-11-methyl-5-(pyrrolidin-1-ylmethyl)-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraene
• Synonyms: 4-chloro-7-methyl-2-(pyrrolidin-1-ylmethyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidine

Database IDs

• MDL Number: MFCD06660701
• PubChem SID: 164289916
• PubChem CID: 3473256

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.1856275
• LogD (pH = 7.4): 4.7281294
• Log P: 4.742134
• Molar Refractivity: 89.4444 cm^3
• Polarizability: 34.321945 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.176

Product Information

• Purity: 95%