4-chloro-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2-nitrobenzamide

C16H12ClFN2O3S — CID 51247332

IUPAC4-chloro-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2-nitrobenzamide
SMILESO=C(NC1CCSc2ccc(F)cc21)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C16H12ClFN2O3S/c17-9-1-3-11(14(7-9)20(22)23)16(21)19-13-5-6-24-15-4-2-10(18)8-12(13)15/h1-4,7-8,13H,5-6H2,(H,19,21)
InChIKeyFLQSRZXZQJLYOA-UHFFFAOYSA-N
MW366.80 g/mol
LogP4.35
Rot. Bonds3

About 4-chloro-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2-nitrobenzamide

4-chloro-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2-nitrobenzamide (PubChem CID 51247332) has the molecular formula C16H12ClFN2O3S and a molecular weight of 366.80 g/mol. Its IUPAC name is 4-chloro-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2-nitrobenzamide
PubChem CID51247332
Molecular FormulaC16H12ClFN2O3S
Molecular Weight366.80 g/mol
Exact Mass366.02
IUPAC Name4-chloro-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2-nitrobenzamide
SMILESO=C(NC1CCSc2ccc(F)cc21)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C16H12ClFN2O3S/c17-9-1-3-11(14(7-9)20(22)23)16(21)19-13-5-6-24-15-4-2-10(18)8-12(13)15/h1-4,7-8,13H,5-6H2,(H,19,21)
InChIKeyFLQSRZXZQJLYOA-UHFFFAOYSA-N
XLogP4.35
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.80
LogP ≤ 54.35
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

3-chloro-N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]benzamide
CID 26468668
4-chloro-2-nitro-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 9216819
2-chloro-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)pyridine-3-carboxamide
CID 60678283
5-chloro-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1,3,4-thiadiazole-2-carboxamide
CID 80625358
N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-2-methyl-5-methylsulfonylbenzamide
CID 51481709
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2-(2-nitrophenoxy)acetamide
CID 51247327
N-cyclopropyl-4-fluoro-2-nitrobenzamide
CID 112698911
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)acetamide
CID 47121346
N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3,5-dimethylbenzamide
CID 26468733
4-chloro-N-[(1R,2R)-2-hydroxycyclohexyl]-2-nitrobenzamide
CID 104927193
N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-(2-nitroanilino)propanamide
CID 42122207
6-chloro-N-(2-nitrophenyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 43232229

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2-nitrobenzamide?
The IUPAC name of 4-chloro-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2-nitrobenzamide (CID 51247332) is 4-chloro-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2-nitrobenzamide?
The canonical SMILES for 4-chloro-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2-nitrobenzamide is O=C(NC1CCSc2ccc(F)cc21)c1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 4-chloro-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2-nitrobenzamide?
The InChIKey is FLQSRZXZQJLYOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClFN2O3S/c17-9-1-3-11(14(7-9)20(22)23)16(21)19-13-5-6-24-15-4-2-10(18)8-12(13)15/h1-4,7-8,13H,5-6H2,(H,19,21).
What are the key properties of 4-chloro-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2-nitrobenzamide?
4-chloro-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2-nitrobenzamide has a molecular weight of 366.80 g/mol, XLogP of 4.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2-nitrobenzamide is sourced from PubChem (CID 51247332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).