methyl 8-methyl-8H-thieno[2,3-b]indole-2-carboxylate

• ChemBase ID: 280170
• Molecular Formular: C13H11NO2S
• Molecular Mass: 245.29694
• Monoisotopic Mass: 245.0510496
• SMILES: c12c(cc(s2)C(=O)OC)c2c(n1C)cccc2
• Canonical SMILES: COC(=O)c1cc2c(s1)n(c1c2cccc1)C
• InChI: InChI=1S/C13H11NO2S/c1-14-10-6-4-3-5-8(10)9-7-11(13(15)16-2)17-12(9)14/h3-7H,1-2H3
• InChIKey: HKQLMMLNSUQRDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 8-methyl-8H-thieno[2,3-b]indole-2-carboxylate
• IUPAC Traditional name: methyl 8-methylthieno[2,3-b]indole-2-carboxylate
• Synonyms: methyl 8-methyl-8H-thieno[2,3-b]indole-2-carboxylate

Database IDs

• MDL Number: MFCD01814649
• PubChem SID: 180665701
• PubChem CID: 1474903

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5862236
• LogD (pH = 7.4): 3.5862236
• Log P: 3.5862236
• Molar Refractivity: 66.2086 cm^3
• Polarizability: 27.229673 Å^3
• Polar Surface Area: 31.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.719

Product Information

• Purity: 95%