11-ethyl-13-sulfanyl-1,8-diazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene-10-carbonitrile

• ChemBase ID: 234429
• Molecular Formular: C14H11N3S
• Molecular Mass: 253.32224
• Monoisotopic Mass: 253.06736837
• SMILES: c12n(c(cc(c1C#N)CC)S)c1c(n2)cccc1
• Canonical SMILES: CCc1cc(S)n2c(c1C#N)nc1c2cccc1
• InChI: InChI=1S/C14H11N3S/c1-2-9-7-13(18)17-12-6-4-3-5-11(12)16-14(17)10(9)8-15/h3-7,18H,2H2,1H3
• InChIKey: FERMFVPFPADLNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-ethyl-13-sulfanyl-1,8-diazatricyclo[7.4.0.0^2,^7]trideca-2,4,6,8,10,12-hexaene-10-carbonitrile
• IUPAC Traditional name: 11-ethyl-13-sulfanyl-1,8-diazatricyclo[7.4.0.0^2,^7]trideca-2,4,6,8,10,12-hexaene-10-carbonitrile
• Synonyms: 3-ethyl-1-mercaptopyrido[1,2-a]benzimidazole-4-carbonitrile

Database IDs

• MDL Number: MFCD06357839
• PubChem SID: 164290339
• PubChem CID: 3833874

CALCULATED PROPERTIES

• Acid pKa: 6.121136
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0326576
• LogD (pH = 7.4): 2.0876074
• Log P: 3.02255
• Molar Refractivity: 74.519 cm^3
• Polarizability: 29.318483 Å^3
• Polar Surface Area: 41.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.217

Product Information

• Purity: 95%