N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-nitrobenzamide

C16H13FN2O3S — CID 25401649

IUPACN-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-nitrobenzamide
SMILESO=C(N[C@H]1CCSc2c(F)cccc21)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H13FN2O3S/c17-13-6-2-5-12-14(7-8-23-15(12)13)18-16(20)10-3-1-4-11(9-10)19(21)22/h1-6,9,14H,7-8H2,(H,18,20)/t14-/m0/s1
InChIKeyWIWYOLJCRYVABV-AWEZNQCLSA-N
MW332.36 g/mol
LogP3.70
Rot. Bonds3

About N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-nitrobenzamide

N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-nitrobenzamide (PubChem CID 25401649) has the molecular formula C16H13FN2O3S and a molecular weight of 332.36 g/mol. Its IUPAC name is N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-nitrobenzamide
PubChem CID25401649
Molecular FormulaC16H13FN2O3S
Molecular Weight332.36 g/mol
Exact Mass332.06
IUPAC NameN-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-nitrobenzamide
SMILESO=C(N[C@H]1CCSc2c(F)cccc21)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H13FN2O3S/c17-13-6-2-5-12-14(7-8-23-15(12)13)18-16(20)10-3-1-4-11(9-10)19(21)22/h1-6,9,14H,7-8H2,(H,18,20)/t14-/m0/s1
InChIKeyWIWYOLJCRYVABV-AWEZNQCLSA-N
XLogP3.70
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 53.70
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

N-[(4R)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide
CID 95068183
4-fluoro-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)benzamide
CID 17478139
1-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-(2-methyl-5-nitrophenyl)urea
CID 86986422
N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-(4-nitrophenyl)pyrazole-4-carboxamide
CID 86998016
3-(diethylsulfamoyl)-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)benzamide
CID 17477542
N-[(4R)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 26008405
4-cyano-N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]benzamide
CID 26006701
N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-(methylsulfamoyl)benzamide
CID 55462599
4-(dimethylsulfamoyl)-N-[(4R)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]benzamide
CID 26007631
4-acetyl-N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-1H-pyrrole-2-carboxamide
CID 25402071
4-(diethylamino)-N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]benzamide
CID 25393472
N-[3-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]-3-oxopropyl]benzamide
CID 17394546

Frequently Asked Questions

What is the IUPAC name of N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-nitrobenzamide?
The IUPAC name of N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-nitrobenzamide (CID 25401649) is N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-nitrobenzamide.
What is the SMILES notation for N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-nitrobenzamide?
The canonical SMILES for N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-nitrobenzamide is O=C(N[C@H]1CCSc2c(F)cccc21)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-nitrobenzamide?
The InChIKey is WIWYOLJCRYVABV-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H13FN2O3S/c17-13-6-2-5-12-14(7-8-23-15(12)13)18-16(20)10-3-1-4-11(9-10)19(21)22/h1-6,9,14H,7-8H2,(H,18,20)/t14-/m0/s1.
What are the key properties of N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-nitrobenzamide?
N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-nitrobenzamide has a molecular weight of 332.36 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-nitrobenzamide is sourced from PubChem (CID 25401649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).