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

• ChemBase ID: 249538
• Molecular Formular: C18H14BrClN2S
• Molecular Mass: 405.73916
• Monoisotopic Mass: 403.97495914
• SMILES: c12c(sc3c2CCCC3)nc(nc1Cl)/C=C/c1ccc(Br)cc1
• Canonical SMILES: Brc1ccc(cc1)/C=C/c1nc(Cl)c2c(n1)sc1c2CCCC1
• InChI: InChI=1S/C18H14BrClN2S/c19-12-8-5-11(6-9-12)7-10-15-21-17(20)16-13-3-1-2-4-14(13)23-18(16)22-15/h5-10H,1-4H2/b10-7+
• InChIKey: HPUOTMIPOSAUMP-JXMROGBWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06655888
• PubChem SID: 164305448
• PubChem CID: 6235489

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 7.5426884
• LogD (pH = 7.4): 7.5426903
• Log P: 7.5426903
• Molar Refractivity: 101.9648 cm^3
• Polarizability: 38.38919 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 169 - 170°C
• Hydrophobicity(logP): 6.344

Product Information

• Purity: 95%