3-chloro-N-[(E)-1-(4-fluorophenyl)ethylideneamino]-1-benzothiophene-2-carboxamide

C17H12ClFN2OS — CID 5340518

IUPAC3-chloro-N-[(E)-1-(4-fluorophenyl)ethylideneamino]-1-benzothiophene-2-carboxamide
SMILESC/C(=N\NC(=O)c1sc2ccccc2c1Cl)c1ccc(F)cc1
InChIInChI=1S/C17H12ClFN2OS/c1-10(11-6-8-12(19)9-7-11)20-21-17(22)16-15(18)13-4-2-3-5-14(13)23-16/h2-9H,1H3,(H,21,22)/b20-10+
InChIKeyHZAPMAFAVNXHQO-KEBDBYFISA-N
MW346.81 g/mol
LogP4.85
Rot. Bonds3

About 3-chloro-N-[(E)-1-(4-fluorophenyl)ethylideneamino]-1-benzothiophene-2-carboxamide

3-chloro-N-[(E)-1-(4-fluorophenyl)ethylideneamino]-1-benzothiophene-2-carboxamide (PubChem CID 5340518) has the molecular formula C17H12ClFN2OS and a molecular weight of 346.81 g/mol. Its IUPAC name is 3-chloro-N-[(E)-1-(4-fluorophenyl)ethylideneamino]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[(E)-1-(4-fluorophenyl)ethylideneamino]-1-benzothiophene-2-carboxamide
PubChem CID5340518
Molecular FormulaC17H12ClFN2OS
Molecular Weight346.81 g/mol
Exact Mass346.03
IUPAC Name3-chloro-N-[(E)-1-(4-fluorophenyl)ethylideneamino]-1-benzothiophene-2-carboxamide
SMILESC/C(=N\NC(=O)c1sc2ccccc2c1Cl)c1ccc(F)cc1
InChIInChI=1S/C17H12ClFN2OS/c1-10(11-6-8-12(19)9-7-11)20-21-17(22)16-15(18)13-4-2-3-5-14(13)23-16/h2-9H,1H3,(H,21,22)/b20-10+
InChIKeyHZAPMAFAVNXHQO-KEBDBYFISA-N
XLogP4.85
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.81
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-Chloro-1-benzothiophene-2-carbohydrazide
CID 606925
3-chloro-N'-(2-methylcyclohexylidene)-1-benzothiophene-2-carbohydrazide
CID 5331386
3-chloro-N'-[(E)-(4-fluorophenyl)methylidene]-1-benzothiophene-2-carbohydrazide
CID 5334682
N-[(E)-[(E)-1-(4-chlorophenyl)-3-(4-methylphenyl)prop-2-enylidene]amino]thiophene-2-carboxamide
CID 118706233
3-chloro-N'-cyclopentylidene-1-benzothiophene-2-carbohydrazide
CID 819268
3-Chloro-N-[4-oxo-5-(2-oxoindolin-3-ylidene)-2-thioxothiazolidin-3-yl]benzo[b]thiophene-2-carboxamide (5i)
CID 137224540
3-chloro-N-[(Z)-(3-oxocyclohexylidene)amino]-1-benzothiophene-2-carboxamide
CID 5972646
N-[(E)-1-(4-tert-butylphenyl)ethylideneamino]-3-chloro-1-benzothiophene-2-carboxamide
CID 9677990
3-Chloro-N'-[(1Z)-3,3-dimethyl-5-oxocyclohexylidene]-1-benzothiophene-2-carbohydrazide
CID 9603673
N-[(E)-(2-fluorophenyl)methylideneamino]-1-benzothiophene-3-carboxamide
CID 6873471
3-Chloro-6-fluoro-1-benzothiophene-2-carbohydrazide
CID 692995
3-chloro-N'-(2-fluorobenzoyl)-1-benzothiophene-2-carbohydrazide
CID 685144

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(E)-1-(4-fluorophenyl)ethylideneamino]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[(E)-1-(4-fluorophenyl)ethylideneamino]-1-benzothiophene-2-carboxamide (CID 5340518) is 3-chloro-N-[(E)-1-(4-fluorophenyl)ethylideneamino]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[(E)-1-(4-fluorophenyl)ethylideneamino]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[(E)-1-(4-fluorophenyl)ethylideneamino]-1-benzothiophene-2-carboxamide is C/C(=N\NC(=O)c1sc2ccccc2c1Cl)c1ccc(F)cc1.
What is the InChIKey of 3-chloro-N-[(E)-1-(4-fluorophenyl)ethylideneamino]-1-benzothiophene-2-carboxamide?
The InChIKey is HZAPMAFAVNXHQO-KEBDBYFISA-N. The full InChI is InChI=1S/C17H12ClFN2OS/c1-10(11-6-8-12(19)9-7-11)20-21-17(22)16-15(18)13-4-2-3-5-14(13)23-16/h2-9H,1H3,(H,21,22)/b20-10+.
What are the key properties of 3-chloro-N-[(E)-1-(4-fluorophenyl)ethylideneamino]-1-benzothiophene-2-carboxamide?
3-chloro-N-[(E)-1-(4-fluorophenyl)ethylideneamino]-1-benzothiophene-2-carboxamide has a molecular weight of 346.81 g/mol, XLogP of 4.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(E)-1-(4-fluorophenyl)ethylideneamino]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 5340518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).