ethyl 2-{3-[3-(chloromethyl)-1,2,4-oxadiazol-5-yl]propanamido}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

• ChemBase ID: 57785
• Molecular Formular: C17H20ClN3O4S
• Molecular Mass: 397.8764
• Monoisotopic Mass: 397.08630482
• SMILES: c1(c(c2c(s1)CCCC2)C(=O)OCC)NC(=O)CCc1nc(no1)CCl
• Canonical SMILES: CCOC(=O)c1c(NC(=O)CCc2onc(n2)CCl)sc2c1CCCC2
• InChI: InChI=1S/C17H20ClN3O4S/c1-2-24-17(23)15-10-5-3-4-6-11(10)26-16(15)20-13(22)7-8-14-19-12(9-18)21-25-14/h2-9H2,1H3,(H,20,22)
• InChIKey: CAYYKCBJEYLNCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{3-[3-(chloromethyl)-1,2,4-oxadiazol-5-yl]propanamido}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• IUPAC Traditional name: ethyl 2-{3-[3-(chloromethyl)-1,2,4-oxadiazol-5-yl]propanamido}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• Synonyms: Ethyl 2-({3-[3-(chloromethyl)-1,2,4-oxadiazol-5-yl]propanoyl}-amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Database IDs

• MDL Number: MFCD13248718
• PubChem SID: 162062548
• PubChem CID: 44247279

CALCULATED PROPERTIES

• Acid pKa: 10.282574
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.7136936
• LogD (pH = 7.4): 4.7131515
• Log P: 4.7137003
• Molar Refractivity: 100.1229 cm^3
• Polarizability: 37.039112 Å^3
• Polar Surface Area: 94.32 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false