ethyl 3-methyl-5-[(Z)-N'-methylbenzeneimidamido]thiophene-2-carboxylate

• ChemBase ID: 252243
• Molecular Formular: C16H18N2O2S
• Molecular Mass: 302.39132
• Monoisotopic Mass: 302.10889883
• SMILES: c1(sc(c(c1)C)C(=O)OCC)N/C(=N\C)/c1ccccc1
• Canonical SMILES: CCOC(=O)c1sc(cc1C)N/C(=N\C)/c1ccccc1
• InChI: InChI=1S/C16H18N2O2S/c1-4-20-16(19)14-11(2)10-13(21-14)18-15(17-3)12-8-6-5-7-9-12/h5-10H,4H2,1-3H3,(H,17,18)
• InChIKey: MKAYROOSQUHAFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-methyl-5-[(Z)-N'-methylbenzeneimidamido]thiophene-2-carboxylate
• IUPAC Traditional name: ethyl 3-methyl-5-[(Z)-N'-methylbenzeneimidamido]thiophene-2-carboxylate
• Synonyms: ethyl 3-methyl-5-{[(methylimino)(phenyl)methyl]amino}thiophene-2-carboxylate

Database IDs

• MDL Number: MFCD07681970
• PubChem SID: 164308153
• PubChem CID: 8105872

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.1887565
• LogD (pH = 7.4): 4.2531652
• Log P: 4.2540517
• Molar Refractivity: 86.4102 cm^3
• Polarizability: 32.14896 Å^3
• Polar Surface Area: 50.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.11

Product Information

• Purity: 95%