2-chloro-N-[3-cyano-4,5-dimethyl-1-(thiophen-2-ylmethyl)-1H-pyrrol-2-yl]acetamide

• ChemBase ID: 247770
• Molecular Formular: C14H14ClN3OS
• Molecular Mass: 307.79846
• Monoisotopic Mass: 307.05461076
• SMILES: c1(n(c(c(c1C#N)C)C)Cc1sccc1)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1n(Cc2cccs2)c(c(c1C#N)C)C
• InChI: InChI=1S/C14H14ClN3OS/c1-9-10(2)18(8-11-4-3-5-20-11)14(12(9)7-16)17-13(19)6-15/h3-5H,6,8H2,1-2H3,(H,17,19)
• InChIKey: LIEMSBPQNKXNBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[3-cyano-4,5-dimethyl-1-(thiophen-2-ylmethyl)-1H-pyrrol-2-yl]acetamide
• IUPAC Traditional name: 2-chloro-N-[3-cyano-4,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-2-yl]acetamide
• Synonyms: 2-chloro-N-[3-cyano-4,5-dimethyl-1-(thien-2-ylmethyl)-1H-pyrrol-2-yl]acetamide

Database IDs

• MDL Number: MFCD06655474
• PubChem SID: 164303680
• PubChem CID: 2560490

CALCULATED PROPERTIES

• Acid pKa: 13.218001
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3475845
• LogD (pH = 7.4): 3.347584
• Log P: 3.3475845
• Molar Refractivity: 81.998 cm^3
• Polarizability: 30.164114 Å^3
• Polar Surface Area: 57.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.815

Product Information

• Purity: 95%