ethyl 5-carbamothioyl-3-methylthieno[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 281480
• Molecular Formular: C12H12N2O2S2
• Molecular Mass: 280.36588
• Monoisotopic Mass: 280.03401963
• SMILES: c1(sc2c(c1C)cc(C(=S)N)cn2)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1sc2c(c1C)cc(cn2)C(=S)N
• InChI: InChI=1S/C12H12N2O2S2/c1-3-16-12(15)9-6(2)8-4-7(10(13)17)5-14-11(8)18-9/h4-5H,3H2,1-2H3,(H2,13,17)
• InChIKey: PATCFNNVGYBCQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-carbamothioyl-3-methylthieno[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: ethyl 5-carbamothioyl-3-methylthieno[2,3-b]pyridine-2-carboxylate
• Synonyms: ethyl 5-carbamothioyl-3-methylthieno[2,3-b]pyridine-2-carboxylate

Database IDs

• MDL Number: MFCD12913266
• PubChem SID: 180667011
• PubChem CID: 45792618

CALCULATED PROPERTIES

• Acid pKa: 11.444422
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7456818
• LogD (pH = 7.4): 2.7457504
• Log P: 2.7457159
• Molar Refractivity: 75.8623 cm^3
• Polarizability: 29.193758 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.953

Product Information

• Purity: 95%