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

C23H17ClN4O4S — CID 23903462

IUPACN-(4-chloro-2-nitrophenyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCc1ccc(-n2c(SCC(=O)Nc3ccc(Cl)cc3[N+](=O)[O-])nc3ccccc3c2=O)cc1
InChIInChI=1S/C23H17ClN4O4S/c1-14-6-9-16(10-7-14)27-22(30)17-4-2-3-5-18(17)26-23(27)33-13-21(29)25-19-11-8-15(24)12-20(19)28(31)32/h2-12H,13H2,1H3,(H,25,29)
InChIKeyDXTBNOUYTKJTTE-UHFFFAOYSA-N
MW480.93 g/mol
LogP4.99
Rot. Bonds6

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

N-(4-chloro-2-nitrophenyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (PubChem CID 23903462) has the molecular formula C23H17ClN4O4S and a molecular weight of 480.93 g/mol. Its IUPAC name is N-(4-chloro-2-nitrophenyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(4-chloro-2-nitrophenyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
PubChem CID23903462
Molecular FormulaC23H17ClN4O4S
Molecular Weight480.93 g/mol
Exact Mass480.07
IUPAC NameN-(4-chloro-2-nitrophenyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCc1ccc(-n2c(SCC(=O)Nc3ccc(Cl)cc3[N+](=O)[O-])nc3ccccc3c2=O)cc1
InChIInChI=1S/C23H17ClN4O4S/c1-14-6-9-16(10-7-14)27-22(30)17-4-2-3-5-18(17)26-23(27)33-13-21(29)25-19-11-8-15(24)12-20(19)28(31)32/h2-12H,13H2,1H3,(H,25,29)
InChIKeyDXTBNOUYTKJTTE-UHFFFAOYSA-N
XLogP4.99
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.93
LogP ≤ 54.99
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

2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-nitrophenyl)acetamide
CID 23989822
2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-ethoxy-2-nitrophenyl)acetamide
CID 4552570
N-(4-chloro-2-fluorophenyl)-2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 3951706
N-(4-methylphenyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 986884
2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide
CID 4684914
N-(4-chloro-2-fluorophenyl)-2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16500284
N-(2-acetylphenyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2094775
N-(3,5-dichloro-2-pyridinyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2386753
N-(3-chloro-4-methylphenyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 1304820
2-[3-(3-chloro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-fluoro-4-methylphenyl)acetamide
CID 23735409
2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(5-fluoro-2-nitrophenyl)acetamide
CID 4780621
N-(3-methylphenyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 1273453

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-nitrophenyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N-(4-chloro-2-nitrophenyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (CID 23903462) is N-(4-chloro-2-nitrophenyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(4-chloro-2-nitrophenyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(4-chloro-2-nitrophenyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is Cc1ccc(-n2c(SCC(=O)Nc3ccc(Cl)cc3[N+](=O)[O-])nc3ccccc3c2=O)cc1.
What is the InChIKey of N-(4-chloro-2-nitrophenyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The InChIKey is DXTBNOUYTKJTTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN4O4S/c1-14-6-9-16(10-7-14)27-22(30)17-4-2-3-5-18(17)26-23(27)33-13-21(29)25-19-11-8-15(24)12-20(19)28(31)32/h2-12H,13H2,1H3,(H,25,29).
What are the key properties of N-(4-chloro-2-nitrophenyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
N-(4-chloro-2-nitrophenyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide has a molecular weight of 480.93 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-nitrophenyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 23903462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).