2-(thiophene-2-carbonyl)-1-benzofuran-3-amine

• ChemBase ID: 236608
• Molecular Formular: C13H9NO2S
• Molecular Mass: 243.28106
• Monoisotopic Mass: 243.03539953
• SMILES: c1(c(c2c(o1)cccc2)N)C(=O)c1sccc1
• Canonical SMILES: O=C(c1oc2c(c1N)cccc2)c1cccs1
• InChI: InChI=1S/C13H9NO2S/c14-11-8-4-1-2-5-9(8)16-13(11)12(15)10-6-3-7-17-10/h1-7H,14H2
• InChIKey: POWVVEYISURNNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(thiophene-2-carbonyl)-1-benzofuran-3-amine
• IUPAC Traditional name: 2-(thiophene-2-carbonyl)-1-benzofuran-3-amine
• Synonyms: (3-amino-1-benzofuran-2-yl)(thien-2-yl)methanone

Database IDs

• MDL Number: MFCD06345763
• PubChem SID: 164292518
• PubChem CID: 2121596

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.245679
• LogD (pH = 7.4): 3.245679
• Log P: 3.245679
• Molar Refractivity: 66.9424 cm^3
• Polarizability: 26.163536 Å^3
• Polar Surface Area: 56.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173 - 175°C
• Hydrophobicity(logP): 3.406

Product Information

• Purity: 95%