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

• ChemBase ID: 242534
• Molecular Formular: C14H11ClN2S2
• Molecular Mass: 306.83354
• Monoisotopic Mass: 306.00521804
• SMILES: c12c(c(nc(n1)c1sccc1)Cl)c1c(s2)CCCC1
• Canonical SMILES: Clc1nc(nc2c1c1CCCCc1s2)c1cccs1
• InChI: InChI=1S/C14H11ClN2S2/c15-12-11-8-4-1-2-5-9(8)19-14(11)17-13(16-12)10-6-3-7-18-10/h3,6-7H,1-2,4-5H2
• InChIKey: QPHQPWXSEMEKRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06375931
• PubChem SID: 164298444
• PubChem CID: 2463114

CALCULATED PROPERTIES

• Polarizability: 31.431673 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.6517363
• LogD (pH = 7.4): 5.6517367
• Log P: 5.6517367
• Molar Refractivity: 91.6024 cm^3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.181

Product Information

• Purity: 95%