3-chloro-6-fluoro-N-[(4-nitrophenyl)methyl]-1-benzothiophene-2-carboxamide

C16H10ClFN2O3S — CID 55899744

IUPAC3-chloro-6-fluoro-N-[(4-nitrophenyl)methyl]-1-benzothiophene-2-carboxamide
SMILESO=C(NCc1ccc([N+](=O)[O-])cc1)c1sc2cc(F)ccc2c1Cl
InChIInChI=1S/C16H10ClFN2O3S/c17-14-12-6-3-10(18)7-13(12)24-15(14)16(21)19-8-9-1-4-11(5-2-9)20(22)23/h1-7H,8H2,(H,19,21)
InChIKeyFXVGFHRHRXHMGS-UHFFFAOYSA-N
MW364.79 g/mol
LogP4.53
Rot. Bonds4

About 3-chloro-6-fluoro-N-[(4-nitrophenyl)methyl]-1-benzothiophene-2-carboxamide

3-chloro-6-fluoro-N-[(4-nitrophenyl)methyl]-1-benzothiophene-2-carboxamide (PubChem CID 55899744) has the molecular formula C16H10ClFN2O3S and a molecular weight of 364.79 g/mol. Its IUPAC name is 3-chloro-6-fluoro-N-[(4-nitrophenyl)methyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-6-fluoro-N-[(4-nitrophenyl)methyl]-1-benzothiophene-2-carboxamide
PubChem CID55899744
Molecular FormulaC16H10ClFN2O3S
Molecular Weight364.79 g/mol
Exact Mass364.01
IUPAC Name3-chloro-6-fluoro-N-[(4-nitrophenyl)methyl]-1-benzothiophene-2-carboxamide
SMILESO=C(NCc1ccc([N+](=O)[O-])cc1)c1sc2cc(F)ccc2c1Cl
InChIInChI=1S/C16H10ClFN2O3S/c17-14-12-6-3-10(18)7-13(12)24-15(14)16(21)19-8-9-1-4-11(5-2-9)20(22)23/h1-7H,8H2,(H,19,21)
InChIKeyFXVGFHRHRXHMGS-UHFFFAOYSA-N
XLogP4.53
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.79
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]methyl]phenyl]methyl-dimethylazanium
CID 8533352
3-chloro-6-fluoro-N-[(4-phenoxyphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 46081901
3-chloro-6-fluoro-N-(2-methoxy-5-nitrophenyl)-1-benzothiophene-2-carboxamide
CID 16959985
3-chloro-N-(2-chloroprop-2-enyl)-6-fluoro-1-benzothiophene-2-carboxamide
CID 115636901
3-chloro-N-[[3-(difluoromethoxy)phenyl]methyl]-6-fluoro-1-benzothiophene-2-carboxamide
CID 46081913
3-chloro-6-fluoro-N-prop-2-ynyl-1-benzothiophene-2-carboxamide
CID 18110036
3-chloro-N-[[4-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]methyl]phenyl]methyl]-1-benzothiophene-2-carboxamide
CID 5225240
3-chloro-6-fluoro-N-[[3-(phenylcarbamoyl)phenyl]methyl]-1-benzothiophene-2-carboxamide
CID 46475379
N-[(4-fluorophenyl)methyl]-4-nitrobenzamide
CID 1101313
3,6-dichloro-N-[(4-sulfamoylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 26585972
3-chloro-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-6-fluoro-1-benzothiophene-2-carboxamide
CID 55890853
3-chloro-6-methyl-N-(4-nitrophenyl)-1-benzothiophene-2-carboxamide
CID 2932756

Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-fluoro-N-[(4-nitrophenyl)methyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-6-fluoro-N-[(4-nitrophenyl)methyl]-1-benzothiophene-2-carboxamide (CID 55899744) is 3-chloro-6-fluoro-N-[(4-nitrophenyl)methyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-6-fluoro-N-[(4-nitrophenyl)methyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-6-fluoro-N-[(4-nitrophenyl)methyl]-1-benzothiophene-2-carboxamide is O=C(NCc1ccc([N+](=O)[O-])cc1)c1sc2cc(F)ccc2c1Cl.
What is the InChIKey of 3-chloro-6-fluoro-N-[(4-nitrophenyl)methyl]-1-benzothiophene-2-carboxamide?
The InChIKey is FXVGFHRHRXHMGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClFN2O3S/c17-14-12-6-3-10(18)7-13(12)24-15(14)16(21)19-8-9-1-4-11(5-2-9)20(22)23/h1-7H,8H2,(H,19,21).
What are the key properties of 3-chloro-6-fluoro-N-[(4-nitrophenyl)methyl]-1-benzothiophene-2-carboxamide?
3-chloro-6-fluoro-N-[(4-nitrophenyl)methyl]-1-benzothiophene-2-carboxamide has a molecular weight of 364.79 g/mol, XLogP of 4.53, 4 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-[(4-nitrophenyl)methyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 55899744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).