3-chloro-N'-[(1E)-(4-methoxy-3-{[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl}phenyl)methylidene]-1-benzothiophene-2-carbohydrazide; acetic acid

• ChemBase ID: 201985
• Molecular Formular: C31H31ClN4O5S
• Molecular Mass: 607.11964
• Monoisotopic Mass: 606.17036879
• SMILES: c1(sc2c(c1Cl)cccc2)C(=O)N/N=C/c1cc(CN2C[C@H]3c4n(c(=O)ccc4)C[C@H](C3)C2)c(cc1)OC.C(=O)(O)C
• Canonical SMILES: CC(=O)O.COc1ccc(cc1CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)/C=N/NC(=O)c1sc2c(c1Cl)cccc2
• InChI: InChI=1S/C29H27ClN4O3S.C2H4O2/c1-37-24-10-9-18(13-31-32-29(36)28-27(30)22-5-2-3-7-25(22)38-28)11-21(24)17-33-14-19-12-20(16-33)23-6-4-8-26(35)34(23)15-19;1-2(3)4/h2-11,13,19-20H,12,14-17H2,1H3,(H,32,36);1H3,(H,3,4)/b31-13+
• InChIKey: JZGZOWKELSDHPR-WSLGSFSUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N'-[(1E)-(4-methoxy-3-{[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]methyl}phenyl)methylidene]-1-benzothiophene-2-carbohydrazide; acetic acid
• IUPAC Traditional name: 3-chloro-N'-[(1E)-(4-methoxy-3-{[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]methyl}phenyl)methylidene]-1-benzothiophene-2-carbohydrazide; acetic acid

Database IDs

• PubChem SID: 164257895
• PubChem CID: 52993907

CALCULATED PROPERTIES

• Acid pKa: 9.971273
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3846759
• LogD (pH = 7.4): 3.132313
• Log P: 4.1115065
• Molar Refractivity: 153.4053 cm^3
• Polarizability: 58.08131 Å^3
• Polar Surface Area: 74.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: CH3COOH
• Description: Rotamers
• Classification: Derivatives & analogs of Natural Compounds