N-(4-fluoro-2-nitrophenyl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide

C17H13FN4O4S — CID 3953213

IUPACN-(4-fluoro-2-nitrophenyl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide
SMILESCn1c(SCC(=O)Nc2ccc(F)cc2[N+](=O)[O-])nc2ccccc2c1=O
InChIInChI=1S/C17H13FN4O4S/c1-21-16(24)11-4-2-3-5-12(11)20-17(21)27-9-15(23)19-13-7-6-10(18)8-14(13)22(25)26/h2-8H,9H2,1H3,(H,19,23)
InChIKeyJZIJLQFNZMLXJK-UHFFFAOYSA-N
MW388.38 g/mol
LogP2.71
Rot. Bonds5

About N-(4-fluoro-2-nitrophenyl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide

N-(4-fluoro-2-nitrophenyl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide (PubChem CID 3953213) has the molecular formula C17H13FN4O4S and a molecular weight of 388.38 g/mol. Its IUPAC name is N-(4-fluoro-2-nitrophenyl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(4-fluoro-2-nitrophenyl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide
PubChem CID3953213
Molecular FormulaC17H13FN4O4S
Molecular Weight388.38 g/mol
Exact Mass388.06
IUPAC NameN-(4-fluoro-2-nitrophenyl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide
SMILESCn1c(SCC(=O)Nc2ccc(F)cc2[N+](=O)[O-])nc2ccccc2c1=O
InChIInChI=1S/C17H13FN4O4S/c1-21-16(24)11-4-2-3-5-12(11)20-17(21)27-9-15(23)19-13-7-6-10(18)8-14(13)22(25)26/h2-8H,9H2,1H3,(H,19,23)
InChIKeyJZIJLQFNZMLXJK-UHFFFAOYSA-N
XLogP2.71
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.38
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-fluoro-2-methylphenyl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 46925055
N-(2-nitrophenyl)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
CID 9329962
2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(5-fluoro-2-nitrophenyl)acetamide
CID 4780621
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-fluoro-2-nitrophenyl)acetamide
CID 4224169
N-(4-chloro-2-nitrophenyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 23903462
N-(2,4-difluorophenyl)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
CID 9329888
2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2-nitrophenyl)acetamide
CID 35772849
2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-nitrophenyl)acetamide
CID 23989822
N-(2,4-difluorophenyl)-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
CID 4673947
N-(2-methyl-3-nitrophenyl)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
CID 35688574
methyl 3-[2-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propanoate
CID 18776453
2-(3-amino-4-oxoquinazolin-2-yl)sulfanyl-N-(2,5-difluorophenyl)acetamide
CID 53366380

Frequently Asked Questions

What is the IUPAC name of N-(4-fluoro-2-nitrophenyl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide?
The IUPAC name of N-(4-fluoro-2-nitrophenyl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide (CID 3953213) is N-(4-fluoro-2-nitrophenyl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-(4-fluoro-2-nitrophenyl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide?
The canonical SMILES for N-(4-fluoro-2-nitrophenyl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide is Cn1c(SCC(=O)Nc2ccc(F)cc2[N+](=O)[O-])nc2ccccc2c1=O.
What is the InChIKey of N-(4-fluoro-2-nitrophenyl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide?
The InChIKey is JZIJLQFNZMLXJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN4O4S/c1-21-16(24)11-4-2-3-5-12(11)20-17(21)27-9-15(23)19-13-7-6-10(18)8-14(13)22(25)26/h2-8H,9H2,1H3,(H,19,23).
What are the key properties of N-(4-fluoro-2-nitrophenyl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide?
N-(4-fluoro-2-nitrophenyl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide has a molecular weight of 388.38 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluoro-2-nitrophenyl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide is sourced from PubChem (CID 3953213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).