N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2-(2-nitrophenoxy)acetamide

C17H15FN2O4S — CID 51247327

IUPACN-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2-(2-nitrophenoxy)acetamide
SMILESO=C(COc1ccccc1[N+](=O)[O-])NC1CCSc2ccc(F)cc21
InChIInChI=1S/C17H15FN2O4S/c18-11-5-6-16-12(9-11)13(7-8-25-16)19-17(21)10-24-15-4-2-1-3-14(15)20(22)23/h1-6,9,13H,7-8,10H2,(H,19,21)
InChIKeyQUHXQNFFHMTICL-UHFFFAOYSA-N
MW362.38 g/mol
LogP3.47
Rot. Bonds5

About N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2-(2-nitrophenoxy)acetamide

N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2-(2-nitrophenoxy)acetamide (PubChem CID 51247327) has the molecular formula C17H15FN2O4S and a molecular weight of 362.38 g/mol. Its IUPAC name is N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2-(2-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2-(2-nitrophenoxy)acetamide
PubChem CID51247327
Molecular FormulaC17H15FN2O4S
Molecular Weight362.38 g/mol
Exact Mass362.07
IUPAC NameN-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2-(2-nitrophenoxy)acetamide
SMILESO=C(COc1ccccc1[N+](=O)[O-])NC1CCSc2ccc(F)cc21
InChIInChI=1S/C17H15FN2O4S/c18-11-5-6-16-12(9-11)13(7-8-25-16)19-17(21)10-24-15-4-2-1-3-14(15)20(22)23/h1-6,9,13H,7-8,10H2,(H,19,21)
InChIKeyQUHXQNFFHMTICL-UHFFFAOYSA-N
XLogP3.47
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-(2-nitroanilino)propanamide
CID 42122207
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2-(4-fluorophenoxy)acetamide
CID 51247442
2-(2-nitrophenoxy)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 2633121
2-(4-cyanophenoxy)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)acetamide
CID 51247378
N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-phenylpropanamide
CID 26468671
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2-(2-methylphenyl)acetamide
CID 51247447
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)acetamide
CID 47121346
4-chloro-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2-nitrobenzamide
CID 51247332
4-ethoxy-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)butanamide
CID 56684412
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2-(4-hydroxyphenyl)acetamide
CID 78820326
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3,3-dimethylbutanamide
CID 47121350
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2-thiophen-2-ylacetamide
CID 47121348

Frequently Asked Questions

What is the IUPAC name of N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2-(2-nitrophenoxy)acetamide?
The IUPAC name of N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2-(2-nitrophenoxy)acetamide (CID 51247327) is N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2-(2-nitrophenoxy)acetamide.
What is the SMILES notation for N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2-(2-nitrophenoxy)acetamide?
The canonical SMILES for N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2-(2-nitrophenoxy)acetamide is O=C(COc1ccccc1[N+](=O)[O-])NC1CCSc2ccc(F)cc21.
What is the InChIKey of N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2-(2-nitrophenoxy)acetamide?
The InChIKey is QUHXQNFFHMTICL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2O4S/c18-11-5-6-16-12(9-11)13(7-8-25-16)19-17(21)10-24-15-4-2-1-3-14(15)20(22)23/h1-6,9,13H,7-8,10H2,(H,19,21).
What are the key properties of N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2-(2-nitrophenoxy)acetamide?
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2-(2-nitrophenoxy)acetamide has a molecular weight of 362.38 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2-(2-nitrophenoxy)acetamide is sourced from PubChem (CID 51247327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).