2-amino-6-benzyl-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carbonitrile

• ChemBase ID: 12658
• Molecular Formular: C15H15N3S
• Molecular Mass: 269.3647
• Monoisotopic Mass: 269.0986685
• SMILES: C1c2c(CCN1Cc1ccccc1)c(c(s2)N)C#N
• Canonical SMILES: N#Cc1c(N)sc2c1CCN(C2)Cc1ccccc1
• InChI: InChI=1S/C15H15N3S/c16-8-13-12-6-7-18(10-14(12)19-15(13)17)9-11-4-2-1-3-5-11/h1-5H,6-7,9-10,17H2
• InChIKey: BWNBNBHFRHCKTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-benzyl-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-6-benzyl-4H,5H,7H-thieno[2,3-c]pyridine-3-carbonitrile
• Synonyms: 2-Amino-6-benzyl-4,5,6,7-tetrahydro-thieno-[2,3-c]pyridine-3-carbonitrile; 2-Amino-6-benzyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carbonitrile

Database IDs

• CAS Number: 24237-37-4
• MDL Number: MFCD00425859
• PubChem SID: 160975965
• PubChem CID: 562794

CALCULATED PROPERTIES

• Acid pKa: 19.298418
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.23164672
• LogD (pH = 7.4): 2.0032887
• Log P: 2.7850518
• Molar Refractivity: 78.9947 cm^3
• Polarizability: 29.620773 Å^3
• Polar Surface Area: 53.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false