2-chloro-N'-[2-(2,5-dimethyl-1H-pyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]acetohydrazide

• ChemBase ID: 81744
• Molecular Formular: C17H20ClN3O2S
• Molecular Mass: 365.8776
• Monoisotopic Mass: 365.09647558
• SMILES: n1(c2c(c3c(s2)CCCC3)C(=O)NNC(=O)CCl)c(ccc1C)C
• Canonical SMILES: ClCC(=O)NNC(=O)c1c2CCCCc2sc1n1c(C)ccc1C
• InChI: InChI=1S/C17H20ClN3O2S/c1-10-7-8-11(2)21(10)17-15(16(23)20-19-14(22)9-18)12-5-3-4-6-13(12)24-17/h7-8H,3-6,9H2,1-2H3,(H,19,22)(H,20,23)
• InChIKey: DHVDUBLQTKLTOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N'-[2-(2,5-dimethyl-1H-pyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]acetohydrazide
• IUPAC Traditional name: 2-chloro-N'-[2-(2,5-dimethylpyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]acetohydrazide
• Synonyms: N'-(2-chloroacetyl)-2-(2,5-dimethyl-1H-pyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbohydrazide

Database IDs

• MDL Number: MFCD01763717
• PubChem SID: 162068863
• PubChem CID: 2777708

CALCULATED PROPERTIES

• Acid pKa: 8.497944
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.4219954
• LogD (pH = 7.4): 2.3915439
• Log P: 2.4224
• Molar Refractivity: 106.4933 cm^3
• Polarizability: 35.936104 Å^3
• Polar Surface Area: 63.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true