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

• ChemBase ID: 249600
• Molecular Formular: C18H15ClN2S
• Molecular Mass: 326.8431
• Monoisotopic Mass: 326.06444717
• SMILES: c12c(sc3c2CCCC3)nc(nc1Cl)/C=C/c1ccccc1
• Canonical SMILES: Clc1nc(/C=C/c2ccccc2)nc2c1c1CCCCc1s2
• InChI: InChI=1S/C18H15ClN2S/c19-17-16-13-8-4-5-9-14(13)22-18(16)21-15(20-17)11-10-12-6-2-1-3-7-12/h1-3,6-7,10-11H,4-5,8-9H2/b11-10+
• InChIKey: SKYDOBRKNVJEAO-ZHACJKMWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 101130-32-9
• MDL Number: MFCD07322796
• PubChem SID: 164305510
• PubChem CID: 6235497

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.7709427
• LogD (pH = 7.4): 6.7709446
• Log P: 6.7709446
• Molar Refractivity: 94.342 cm^3
• Polarizability: 35.65777 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.48

Product Information

• Purity: 95%