(4E)-N-benzyl-3-benzylsulfanyl-6-(4-fluorophenyl)-4-hydroxyimino-6,7-dihydro-5H-2-benzothiophene-1-carboxamide

C29H25FN2O2S2 — CID 145391223

IUPAC(4E)-N-benzyl-3-benzylsulfanyl-6-(4-fluorophenyl)-4-hydroxyimino-6,7-dihydro-5H-2-benzothiophene-1-carboxamide
SMILESO=C(NCc1ccccc1)c1sc(SCc2ccccc2)c2c1CC(c1ccc(F)cc1)C/C2=N\O
InChIInChI=1S/C29H25FN2O2S2/c30-23-13-11-21(12-14-23)22-15-24-26(25(16-22)32-34)29(35-18-20-9-5-2-6-10-20)36-27(24)28(33)31-17-19-7-3-1-4-8-19/h1-14,22,34H,15-18H2,(H,31,33)/b32-25+
InChIKeyQEZPAXDFZANCEZ-WGPBWIAQSA-N
MW516.66 g/mol
LogP7.02
Rot. Bonds7

About (4E)-N-benzyl-3-benzylsulfanyl-6-(4-fluorophenyl)-4-hydroxyimino-6,7-dihydro-5H-2-benzothiophene-1-carboxamide

(4E)-N-benzyl-3-benzylsulfanyl-6-(4-fluorophenyl)-4-hydroxyimino-6,7-dihydro-5H-2-benzothiophene-1-carboxamide (PubChem CID 145391223) has the molecular formula C29H25FN2O2S2 and a molecular weight of 516.66 g/mol. Its IUPAC name is (4E)-N-benzyl-3-benzylsulfanyl-6-(4-fluorophenyl)-4-hydroxyimino-6,7-dihydro-5H-2-benzothiophene-1-carboxamide.

Molecular Properties

Compound Name(4E)-N-benzyl-3-benzylsulfanyl-6-(4-fluorophenyl)-4-hydroxyimino-6,7-dihydro-5H-2-benzothiophene-1-carboxamide
PubChem CID145391223
Molecular FormulaC29H25FN2O2S2
Molecular Weight516.66 g/mol
Exact Mass516.13
IUPAC Name(4E)-N-benzyl-3-benzylsulfanyl-6-(4-fluorophenyl)-4-hydroxyimino-6,7-dihydro-5H-2-benzothiophene-1-carboxamide
SMILESO=C(NCc1ccccc1)c1sc(SCc2ccccc2)c2c1CC(c1ccc(F)cc1)C/C2=N\O
InChIInChI=1S/C29H25FN2O2S2/c30-23-13-11-21(12-14-23)22-15-24-26(25(16-22)32-34)29(35-18-20-9-5-2-6-10-20)36-27(24)28(33)31-17-19-7-3-1-4-8-19/h1-14,22,34H,15-18H2,(H,31,33)/b32-25+
InChIKeyQEZPAXDFZANCEZ-WGPBWIAQSA-N
XLogP7.02
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.66
LogP ≤ 57.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4E)-N-benzyl-3-benzylsulfanyl-6-(4-fluorophenyl)-4-hydroxyimino-6,7-dihydro-5H-2-benzothiophene-1-carboxamide?
The IUPAC name of (4E)-N-benzyl-3-benzylsulfanyl-6-(4-fluorophenyl)-4-hydroxyimino-6,7-dihydro-5H-2-benzothiophene-1-carboxamide (CID 145391223) is (4E)-N-benzyl-3-benzylsulfanyl-6-(4-fluorophenyl)-4-hydroxyimino-6,7-dihydro-5H-2-benzothiophene-1-carboxamide.
What is the SMILES notation for (4E)-N-benzyl-3-benzylsulfanyl-6-(4-fluorophenyl)-4-hydroxyimino-6,7-dihydro-5H-2-benzothiophene-1-carboxamide?
The canonical SMILES for (4E)-N-benzyl-3-benzylsulfanyl-6-(4-fluorophenyl)-4-hydroxyimino-6,7-dihydro-5H-2-benzothiophene-1-carboxamide is O=C(NCc1ccccc1)c1sc(SCc2ccccc2)c2c1CC(c1ccc(F)cc1)C/C2=N\O.
What is the InChIKey of (4E)-N-benzyl-3-benzylsulfanyl-6-(4-fluorophenyl)-4-hydroxyimino-6,7-dihydro-5H-2-benzothiophene-1-carboxamide?
The InChIKey is QEZPAXDFZANCEZ-WGPBWIAQSA-N. The full InChI is InChI=1S/C29H25FN2O2S2/c30-23-13-11-21(12-14-23)22-15-24-26(25(16-22)32-34)29(35-18-20-9-5-2-6-10-20)36-27(24)28(33)31-17-19-7-3-1-4-8-19/h1-14,22,34H,15-18H2,(H,31,33)/b32-25+.
What are the key properties of (4E)-N-benzyl-3-benzylsulfanyl-6-(4-fluorophenyl)-4-hydroxyimino-6,7-dihydro-5H-2-benzothiophene-1-carboxamide?
(4E)-N-benzyl-3-benzylsulfanyl-6-(4-fluorophenyl)-4-hydroxyimino-6,7-dihydro-5H-2-benzothiophene-1-carboxamide has a molecular weight of 516.66 g/mol, XLogP of 7.02, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-N-benzyl-3-benzylsulfanyl-6-(4-fluorophenyl)-4-hydroxyimino-6,7-dihydro-5H-2-benzothiophene-1-carboxamide is sourced from PubChem (CID 145391223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).