1-methyl-2-(thiophene-2-carbonyl)-1H-imidazole

• ChemBase ID: 258094
• Molecular Formular: C9H8N2OS
• Molecular Mass: 192.23762
• Monoisotopic Mass: 192.03573389
• SMILES: c1(C(=O)c2sccc2)n(ccn1)C
• Canonical SMILES: Cn1ccnc1C(=O)c1cccs1
• InChI: InChI=1S/C9H8N2OS/c1-11-5-4-10-9(11)8(12)7-3-2-6-13-7/h2-6H,1H3
• InChIKey: GWTIRHWQCUAYAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-2-(thiophene-2-carbonyl)-1H-imidazole
• IUPAC Traditional name: 1-methyl-2-(thiophene-2-carbonyl)imidazole
• Synonyms: (1-methyl-1H-imidazol-2-yl)(thien-2-yl)methanone

Database IDs

• MDL Number: MFCD02690993
• PubChem SID: 164314004
• PubChem CID: 4621483

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8156974
• LogD (pH = 7.4): 1.8280706
• Log P: 1.8282312
• Molar Refractivity: 50.8521 cm^3
• Polarizability: 19.25144 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.441

Product Information

• Purity: 95%