2-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]thiophene-3-carboxamide

• ChemBase ID: 26753
• Molecular Formular: C15H18N2O3S
• Molecular Mass: 306.38002
• Monoisotopic Mass: 306.10381345
• SMILES: c1(c(scc1)N)C(=O)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCNC(=O)c2ccsc2N)ccc1OC
• InChI: InChI=1S/C15H18N2O3S/c1-19-12-4-3-10(9-13(12)20-2)5-7-17-15(18)11-6-8-21-14(11)16/h3-4,6,8-9H,5,7,16H2,1-2H3,(H,17,18)
• InChIKey: IGXFRMKLHJYBMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]thiophene-3-carboxamide
• IUPAC Traditional name: 2-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]thiophene-3-carboxamide
• Synonyms: 2-Amino-N-[2-(3,4-dimethoxyphenyl)ethyl]thiophene-3-carboxamide

Database IDs

• MDL Number: MFCD03946325
• PubChem SID: 160990060
• PubChem CID: 4469612

CALCULATED PROPERTIES

• Acid pKa: 15.533751
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5128603
• LogD (pH = 7.4): 2.5128658
• Log P: 2.512866
• Molar Refractivity: 83.2932 cm^3
• Polarizability: 31.30284 Å^3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false