(2E)-5-amino-2-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-inden-1-one

• ChemBase ID: 259773
• Molecular Formular: C14H11NOS
• Molecular Mass: 241.30824
• Monoisotopic Mass: 241.05613498
• SMILES: C\1(=C\c2sccc2)/C(=O)c2c(C1)cc(cc2)N
• Canonical SMILES: Nc1ccc2c(c1)C/C(=C\c1cccs1)/C2=O
• InChI: InChI=1S/C14H11NOS/c15-11-3-4-13-9(7-11)6-10(14(13)16)8-12-2-1-5-17-12/h1-5,7-8H,6,15H2/b10-8+
• InChIKey: DXJSHCHZUWSIGE-CSKARUKUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-5-amino-2-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-inden-1-one
• IUPAC Traditional name: (2E)-5-amino-2-(thiophen-2-ylmethylidene)-3H-inden-1-one
• Synonyms: (2E)-5-amino-2-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-inden-1-one

Database IDs

• MDL Number: MFCD06260628
• PubChem SID: 164315683
• PubChem CID: 697325

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.973698
• LogD (pH = 7.4): 2.9749422
• Log P: 2.974958
• Molar Refractivity: 71.4624 cm^3
• Polarizability: 26.22957 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.768

Product Information

• Purity: 95%