2-amino-4,5-dimethyl-1-(thiophen-2-ylmethyl)-1H-pyrrole-3-carbonitrile

• ChemBase ID: 267998
• Molecular Formular: C12H13N3S
• Molecular Mass: 231.31672
• Monoisotopic Mass: 231.08301843
• SMILES: n1(c(c(c(c1C)C)C#N)N)Cc1sccc1
• Canonical SMILES: N#Cc1c(N)n(c(c1C)C)Cc1cccs1
• InChI: InChI=1S/C12H13N3S/c1-8-9(2)15(12(14)11(8)6-13)7-10-4-3-5-16-10/h3-5H,7,14H2,1-2H3
• InChIKey: WSAFWGURKLPHDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4,5-dimethyl-1-(thiophen-2-ylmethyl)-1H-pyrrole-3-carbonitrile
• IUPAC Traditional name: 2-amino-4,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carbonitrile
• Synonyms: 2-amino-4,5-dimethyl-1-(thiophen-2-ylmethyl)-1H-pyrrole-3-carbonitrile

Database IDs

• MDL Number: MFCD00832915
• PubChem SID: 164323908
• PubChem CID: 6710866

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7435548
• LogD (pH = 7.4): 2.7436037
• Log P: 2.7436044
• Molar Refractivity: 67.0822 cm^3
• Polarizability: 24.541838 Å^3
• Polar Surface Area: 54.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.466

Product Information

• Purity: 95%