3-(2-chlorobenzoyl)thiophen-2-amine

• ChemBase ID: 159933
• Molecular Formular: C11H8ClNOS
• Molecular Mass: 237.70532
• Monoisotopic Mass: 237.00151256
• SMILES: c1cc(c(s1)N)C(=O)c1ccccc1Cl
• Canonical SMILES: Clc1ccccc1C(=O)c1ccsc1N
• InChI: InChI=1S/C11H8ClNOS/c12-9-4-2-1-3-7(9)10(14)8-5-6-15-11(8)13/h1-6H,13H2
• InChIKey: PYKUZKXKWBHTCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chlorobenzoyl)thiophen-2-amine
• IUPAC Traditional name: 3-(2-chlorobenzoyl)thiophen-2-amine
• Synonyms: (2-Amino-3-thienyl)(2-chlorophenyl)methanone; 2-Amino-3-(2-chlorobenzoyl)thiophene

Database IDs

• CAS Number: 40017-58-1
• PubChem SID: 162254068
• PubChem CID: 827126

CALCULATED PROPERTIES

• Acid pKa: 19.033857
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8041556
• LogD (pH = 7.4): 3.8041556
• Log P: 3.8041556
• Molar Refractivity: 62.4044 cm^3
• Polarizability: 23.673307 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Yellow Solid