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

• ChemBase ID: 234007
• Molecular Formular: C15H18ClN3S
• Molecular Mass: 307.84152
• Monoisotopic Mass: 307.09099627
• SMILES: c12c(sc3c2CCCC3)nc(nc1Cl)CN1CCCC1
• Canonical SMILES: Clc1nc(CN2CCCC2)nc2c1c1CCCCc1s2
• InChI: InChI=1S/C15H18ClN3S/c16-14-13-10-5-1-2-6-11(10)20-15(13)18-12(17-14)9-19-7-3-4-8-19/h1-9H2
• InChIKey: GSWYONCRUIWTTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-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-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-2-(pyrrolidin-1-ylmethyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidine

Database IDs

• MDL Number: MFCD06660702
• PubChem SID: 164289917
• PubChem CID: 3766673

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.8761759
• LogD (pH = 7.4): 4.4201317
• Log P: 4.434203
• Molar Refractivity: 84.8958 cm^3
• Polarizability: 32.48302 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.657

Product Information

• Purity: 95%