5-tert-butyl-N'-(2-chloroacetyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide

• ChemBase ID: 241937
• Molecular Formular: C15H21ClN2O2S
• Molecular Mass: 328.85744
• Monoisotopic Mass: 328.1012266
• SMILES: c1(sc2c(c1)CC(C(C)(C)C)CC2)C(=O)NNC(=O)CCl
• Canonical SMILES: ClCC(=O)NNC(=O)c1cc2c(s1)CCC(C2)C(C)(C)C
• InChI: InChI=1S/C15H21ClN2O2S/c1-15(2,3)10-4-5-11-9(6-10)7-12(21-11)14(20)18-17-13(19)8-16/h7,10H,4-6,8H2,1-3H3,(H,17,19)(H,18,20)
• InChIKey: JOKIKXBTFOWSCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-tert-butyl-N'-(2-chloroacetyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
• IUPAC Traditional name: 5-tert-butyl-N'-(2-chloroacetyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
• Synonyms: 5-tert-butyl-N'-(chloroacetyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide

Database IDs

• MDL Number: MFCD06368063
• PubChem SID: 164297847
• PubChem CID: 4961630

CALCULATED PROPERTIES

• Acid pKa: 8.187061
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.5872195
• LogD (pH = 7.4): 3.5303369
• Log P: 3.5880096
• Molar Refractivity: 85.239 cm^3
• Polarizability: 32.46345 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.18

Product Information

• Purity: 95%