2-amino-4H,5H-naphtho[2,1-b]thiophene-1-carbonitrile

• ChemBase ID: 261088
• Molecular Formular: C13H10N2S
• Molecular Mass: 226.2969
• Monoisotopic Mass: 226.05646933
• SMILES: c1(c2c(sc1N)CCc1c2cccc1)C#N
• Canonical SMILES: N#Cc1c(N)sc2c1c1ccccc1CC2
• InChI: InChI=1S/C13H10N2S/c14-7-10-12-9-4-2-1-3-8(9)5-6-11(12)16-13(10)15/h1-4H,5-6,15H2
• InChIKey: KMUDCZOBMKTNNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4H,5H-naphtho[2,1-b]thiophene-1-carbonitrile
• IUPAC Traditional name: 2-amino-4H,5H-naphtho[2,1-b]thiophene-1-carbonitrile
• Synonyms: 4-amino-5-thiatricyclo[7.4.0.0^{2,6}]trideca-1(9),2(6),3,10,12-pentaene-3-carbonitrile

Database IDs

• MDL Number: MFCD00128275
• PubChem SID: 164316998
• PubChem CID: 614712

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2896357
• LogD (pH = 7.4): 3.2896357
• Log P: 3.2896357
• Molar Refractivity: 66.1002 cm^3
• Polarizability: 25.706501 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166 - 168°C
• Hydrophobicity(logP): 3.085

Product Information

• Purity: 95%