1-(5-methylthiophen-2-yl)-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine

• ChemBase ID: 116671
• Molecular Formular: C12H14N2S
• Molecular Mass: 218.31796
• Monoisotopic Mass: 218.08776946
• SMILES: c1(C2c3n(ccc3)CCN2)sc(cc1)C
• Canonical SMILES: Cc1ccc(s1)C1NCCn2c1ccc2
• InChI: InChI=1S/C12H14N2S/c1-9-4-5-11(15-9)12-10-3-2-7-14(10)8-6-13-12/h2-5,7,12-13H,6,8H2,1H3
• InChIKey: FGRABGSVCLAEBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-methylthiophen-2-yl)-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine
• IUPAC Traditional name: 1-(5-methylthiophen-2-yl)-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine
• Synonyms: 1-(5-Methyl-2-thienyl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine

Database IDs

• MDL Number: MFCD11986807
• PubChem SID: 162101640
• PubChem CID: 44116792

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.0780491
• LogD (pH = 7.4): 2.6452155
• Log P: 2.9266133
• Molar Refractivity: 63.099 cm^3
• Polarizability: 24.275497 Å^3
• Polar Surface Area: 16.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.373

Product Information

• Purity: 95+%