N-(4-chloro-3-nitrophenyl)-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

C22H14ClFN4O4S — CID 3954667

IUPACN-(4-chloro-3-nitrophenyl)-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESO=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1F)Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C22H14ClFN4O4S/c23-15-10-9-13(11-19(15)28(31)32)25-20(29)12-33-22-26-17-7-3-1-5-14(17)21(30)27(22)18-8-4-2-6-16(18)24/h1-11H,12H2,(H,25,29)
InChIKeyYFOAJJRMNAHDEP-UHFFFAOYSA-N
MW484.90 g/mol
LogP4.82
Rot. Bonds6

About N-(4-chloro-3-nitrophenyl)-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

N-(4-chloro-3-nitrophenyl)-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (PubChem CID 3954667) has the molecular formula C22H14ClFN4O4S and a molecular weight of 484.90 g/mol. Its IUPAC name is N-(4-chloro-3-nitrophenyl)-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(4-chloro-3-nitrophenyl)-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
PubChem CID3954667
Molecular FormulaC22H14ClFN4O4S
Molecular Weight484.90 g/mol
Exact Mass484.04
IUPAC NameN-(4-chloro-3-nitrophenyl)-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESO=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1F)Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C22H14ClFN4O4S/c23-15-10-9-13(11-19(15)28(31)32)25-20(29)12-33-22-26-17-7-3-1-5-14(17)21(30)27(22)18-8-4-2-6-16(18)24/h1-11H,12H2,(H,25,29)
InChIKeyYFOAJJRMNAHDEP-UHFFFAOYSA-N
XLogP4.82
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.90
LogP ≤ 54.82
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-chloro-3-nitrophenyl)-2-[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanylacetamide
CID 23798903
N-(4-chloro-3-nitrophenyl)-2-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 55466148
2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-naphthalen-2-ylacetamide
CID 3999757
N-(4-chlorophenyl)-2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 4680018
2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3,4-difluorophenyl)acetamide
CID 23960163
N-(4-cyanophenyl)-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16532541
N-(3,4-dichlorophenyl)-2-[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanylacetamide
CID 23855223
N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 6879407
N-(2,6-dimethylphenyl)-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16532517
2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3,5-dichlorophenyl)acetamide
CID 4262628
N-(4-chloro-2-fluorophenyl)-2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 5009537
2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-piperidin-1-ylphenyl)acetamide
CID 23795484

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-nitrophenyl)-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N-(4-chloro-3-nitrophenyl)-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (CID 3954667) is N-(4-chloro-3-nitrophenyl)-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(4-chloro-3-nitrophenyl)-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(4-chloro-3-nitrophenyl)-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1F)Nc1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of N-(4-chloro-3-nitrophenyl)-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The InChIKey is YFOAJJRMNAHDEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClFN4O4S/c23-15-10-9-13(11-19(15)28(31)32)25-20(29)12-33-22-26-17-7-3-1-5-14(17)21(30)27(22)18-8-4-2-6-16(18)24/h1-11H,12H2,(H,25,29).
What are the key properties of N-(4-chloro-3-nitrophenyl)-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
N-(4-chloro-3-nitrophenyl)-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide has a molecular weight of 484.90 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-nitrophenyl)-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 3954667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).