3-(2-chlorobenzoyl)-5-methylthiophen-2-amine

• ChemBase ID: 159931
• Molecular Formular: C12H10ClNOS
• Molecular Mass: 251.7319
• Monoisotopic Mass: 251.01716263
• SMILES: c1(ccccc1Cl)C(=O)c1c(sc(c1)C)N
• Canonical SMILES: Cc1cc(c(s1)N)C(=O)c1ccccc1Cl
• InChI: InChI=1S/C12H10ClNOS/c1-7-6-9(12(14)16-7)11(15)8-4-2-3-5-10(8)13/h2-6H,14H2,1H3
• InChIKey: OFXVJJAAUSIJII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chlorobenzoyl)-5-methylthiophen-2-amine
• IUPAC Traditional name: 3-(2-chlorobenzoyl)-5-methylthiophen-2-amine
• Synonyms: (2-Amino-5-methyl-3-thienyl)(2-chlorophenyl)methanone; 2-Amino-3-chlorobenzoyl-5-methylthiophene

Database IDs

• CAS Number: 50508-57-1
• PubChem SID: 162254066
• PubChem CID: 24971813

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.4500165
• LogD (pH = 7.4): 4.4500165
• Log P: 4.4500165
• Molar Refractivity: 67.4607 cm^3
• Polarizability: 25.430191 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Dichloromethane; Ether; Ethyl Acetate; Methanol
• Apperance: White to Off-White Solid

DETAILS

Toronto Research Chemicals - A603465

Intermediate in the preparation of psychotropic drugs

REFERENCES

• Nakanishi, M., et al.: J. Med. Chem., 16, 214 (1973)