2-amino-5-oxo-4-(thiophen-2-yl)-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile

• ChemBase ID: 42582
• Molecular Formular: C14H12N2O2S
• Molecular Mass: 272.32228
• Monoisotopic Mass: 272.06194863
• SMILES: C1(=C(OC2=C(C1c1sccc1)C(=O)CCC2)N)C#N
• Canonical SMILES: N#CC1=C(N)OC2=C(C1c1cccs1)C(=O)CCC2
• InChI: InChI=1S/C14H12N2O2S/c15-7-8-12(11-5-2-6-19-11)13-9(17)3-1-4-10(13)18-14(8)16/h2,5-6,12H,1,3-4,16H2
• InChIKey: QNKLFXOIWHDUEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-oxo-4-(thiophen-2-yl)-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile
• IUPAC Traditional name: 2-amino-5-oxo-4-(thiophen-2-yl)-4,6,7,8-tetrahydrochromene-3-carbonitrile
• Synonyms: 2-Amino-5-oxo-4-(2-thienyl)-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile

Database IDs

• MDL Number: MFCD00096530
• PubChem SID: 162047345
• PubChem CID: 2737878

CALCULATED PROPERTIES

• Acid pKa: 19.570473
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7848146
• LogD (pH = 7.4): 1.7849292
• Log P: 1.7849306
• Molar Refractivity: 82.9828 cm^3
• Polarizability: 27.232773 Å^3
• Polar Surface Area: 76.11 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184 - 186 °C; 184-186°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%