3-chloro-6-fluoro-N-[(Z)-1-thiophen-2-ylethylideneamino]-1-benzothiophene-2-carboxamide

C15H10ClFN2OS2 — CID 5338183

IUPAC3-chloro-6-fluoro-N-[(Z)-1-thiophen-2-ylethylideneamino]-1-benzothiophene-2-carboxamide
SMILESC/C(=N/NC(=O)c1sc2cc(F)ccc2c1Cl)c1cccs1
InChIInChI=1S/C15H10ClFN2OS2/c1-8(11-3-2-6-21-11)18-19-15(20)14-13(16)10-5-4-9(17)7-12(10)22-14/h2-7H,1H3,(H,19,20)/b18-8-
InChIKeyXJAHVQDGJJREIY-LSCVHKIXSA-N
MW352.84 g/mol
LogP4.91
Rot. Bonds3

About 3-chloro-6-fluoro-N-[(Z)-1-thiophen-2-ylethylideneamino]-1-benzothiophene-2-carboxamide

3-chloro-6-fluoro-N-[(Z)-1-thiophen-2-ylethylideneamino]-1-benzothiophene-2-carboxamide (PubChem CID 5338183) has the molecular formula C15H10ClFN2OS2 and a molecular weight of 352.84 g/mol. Its IUPAC name is 3-chloro-6-fluoro-N-[(Z)-1-thiophen-2-ylethylideneamino]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-6-fluoro-N-[(Z)-1-thiophen-2-ylethylideneamino]-1-benzothiophene-2-carboxamide
PubChem CID5338183
Molecular FormulaC15H10ClFN2OS2
Molecular Weight352.84 g/mol
Exact Mass351.99
IUPAC Name3-chloro-6-fluoro-N-[(Z)-1-thiophen-2-ylethylideneamino]-1-benzothiophene-2-carboxamide
SMILESC/C(=N/NC(=O)c1sc2cc(F)ccc2c1Cl)c1cccs1
InChIInChI=1S/C15H10ClFN2OS2/c1-8(11-3-2-6-21-11)18-19-15(20)14-13(16)10-5-4-9(17)7-12(10)22-14/h2-7H,1H3,(H,19,20)/b18-8-
InChIKeyXJAHVQDGJJREIY-LSCVHKIXSA-N
XLogP4.91
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.84
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-N-[(Z)-(2-methylcyclohexylidene)amino]-1-benzothiophene-2-carboxamide
CID 5331386
3-chloro-N'-[(E)-(4-fluorophenyl)methylidene]-1-benzothiophene-2-carbohydrazide
CID 5334682
4-chloro-N-[1-(2-thienyl)ethylideneamino]benzamide
CID 5829177
N'-[1-(5-chloro-2-thienyl)butylidene]-4,5-dimethyl-3-thiophenecarbohydrazide
CID 6521560
3-chloro-N'-cyclopentylidene-1-benzothiophene-2-carbohydrazide
CID 819268
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
3-Chloro-6-fluoro-1-benzothiophene-2-carbohydrazide
CID 692995
3-chloro-N-[(2,4-difluorophenyl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 2340510
3-chloro-6-fluoro-N'-[(E)-thiophen-2-ylmethylidene]-1-benzothiophene-2-carbohydrazide
CID 5334592
3-chloro-N'-[(1E)-1-(4-fluorophenyl)ethylidene]-1-benzothiophene-2-carbohydrazide
CID 5340518

Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-fluoro-N-[(Z)-1-thiophen-2-ylethylideneamino]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-6-fluoro-N-[(Z)-1-thiophen-2-ylethylideneamino]-1-benzothiophene-2-carboxamide (CID 5338183) is 3-chloro-6-fluoro-N-[(Z)-1-thiophen-2-ylethylideneamino]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-6-fluoro-N-[(Z)-1-thiophen-2-ylethylideneamino]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-6-fluoro-N-[(Z)-1-thiophen-2-ylethylideneamino]-1-benzothiophene-2-carboxamide is C/C(=N/NC(=O)c1sc2cc(F)ccc2c1Cl)c1cccs1.
What is the InChIKey of 3-chloro-6-fluoro-N-[(Z)-1-thiophen-2-ylethylideneamino]-1-benzothiophene-2-carboxamide?
The InChIKey is XJAHVQDGJJREIY-LSCVHKIXSA-N. The full InChI is InChI=1S/C15H10ClFN2OS2/c1-8(11-3-2-6-21-11)18-19-15(20)14-13(16)10-5-4-9(17)7-12(10)22-14/h2-7H,1H3,(H,19,20)/b18-8-.
What are the key properties of 3-chloro-6-fluoro-N-[(Z)-1-thiophen-2-ylethylideneamino]-1-benzothiophene-2-carboxamide?
3-chloro-6-fluoro-N-[(Z)-1-thiophen-2-ylethylideneamino]-1-benzothiophene-2-carboxamide has a molecular weight of 352.84 g/mol, XLogP of 4.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-fluoro-N-[(Z)-1-thiophen-2-ylethylideneamino]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 5338183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).