4-chlorothieno[3,2-c]pyridine-7-carbonitrile

• ChemBase ID: 65873
• Molecular Formular: C8H3ClN2S
• Molecular Mass: 194.64082
• Monoisotopic Mass: 193.97054679
• SMILES: c12c(c(ncc1C#N)Cl)ccs2
• Canonical SMILES: N#Cc1cnc(c2c1scc2)Cl
• InChI: InChI=1S/C8H3ClN2S/c9-8-6-1-2-12-7(6)5(3-10)4-11-8/h1-2,4H
• InChIKey: YTWUPNCUALHOMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chlorothieno[3,2-c]pyridine-7-carbonitrile
• IUPAC Traditional name: 4-chlorothieno[3,2-c]pyridine-7-carbonitrile
• Synonyms: 4-Chlorothieno[3,2-c]pyridine-7-carbonitrile

Database IDs

• MDL Number: MFCD21648254
• PubChem SID: 162031612
• PubChem CID: 71299194

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.311916
• LogD (pH = 7.4): 2.311916
• Log P: 2.311916
• Molar Refractivity: 48.8289 cm^3
• Polarizability: 19.38955 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%