N-(4-fluoro-3-nitrophenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide

C16H11FN4O4S — CID 137085002

IUPACN-(4-fluoro-3-nitrophenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide
SMILESO=C(CSc1nc2ccccc2c(=O)[nH]1)Nc1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C16H11FN4O4S/c17-11-6-5-9(7-13(11)21(24)25)18-14(22)8-26-16-19-12-4-2-1-3-10(12)15(23)20-16/h1-7H,8H2,(H,18,22)(H,19,20,23)
InChIKeyIMRZHRCWVPYZHO-UHFFFAOYSA-N
MW374.35 g/mol
LogP2.70
Rot. Bonds5

About N-(4-fluoro-3-nitrophenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide

N-(4-fluoro-3-nitrophenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide (PubChem CID 137085002) has the molecular formula C16H11FN4O4S and a molecular weight of 374.35 g/mol. Its IUPAC name is N-(4-fluoro-3-nitrophenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-fluoro-3-nitrophenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide
PubChem CID137085002
Molecular FormulaC16H11FN4O4S
Molecular Weight374.35 g/mol
Exact Mass374.05
IUPAC NameN-(4-fluoro-3-nitrophenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide
SMILESO=C(CSc1nc2ccccc2c(=O)[nH]1)Nc1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C16H11FN4O4S/c17-11-6-5-9(7-13(11)21(24)25)18-14(22)8-26-16-19-12-4-2-1-3-10(12)15(23)20-16/h1-7H,8H2,(H,18,22)(H,19,20,23)
InChIKeyIMRZHRCWVPYZHO-UHFFFAOYSA-N
XLogP2.70
TPSA117.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.35
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(4-hydroxyphenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide
CID 176729757
N-(4-fluoro-3-nitrophenyl)-2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]acetamide
CID 16896857
N-(4-methylphenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide
CID 135450400
2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]-N-(4-sulfamoylphenyl)acetamide
CID 135410559
N-(3-acetylphenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide
CID 135538320
N-(4-chloro-2-methylphenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide
CID 137119586
N-(4-fluoro-2-methylphenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide
CID 135732855
4-nitro-N'-[2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetyl]benzohydrazide
CID 172877530
N-(4-chloro-3-nitrophenyl)-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 3954667
2-[2-(4-fluoro-3-nitroanilino)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)acetamide
CID 9212200
2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3H-quinazolin-4-one;2,4,6-trinitrophenol
CID 136632897
N-(5-chloro-2-methoxyphenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide
CID 135452696

Frequently Asked Questions

What is the IUPAC name of N-(4-fluoro-3-nitrophenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-(4-fluoro-3-nitrophenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide (CID 137085002) is N-(4-fluoro-3-nitrophenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(4-fluoro-3-nitrophenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-(4-fluoro-3-nitrophenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide is O=C(CSc1nc2ccccc2c(=O)[nH]1)Nc1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of N-(4-fluoro-3-nitrophenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide?
The InChIKey is IMRZHRCWVPYZHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11FN4O4S/c17-11-6-5-9(7-13(11)21(24)25)18-14(22)8-26-16-19-12-4-2-1-3-10(12)15(23)20-16/h1-7H,8H2,(H,18,22)(H,19,20,23).
What are the key properties of N-(4-fluoro-3-nitrophenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide?
N-(4-fluoro-3-nitrophenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide has a molecular weight of 374.35 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluoro-3-nitrophenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 137085002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).