[2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate

C22H19ClN4O5S — CID 42982616

IUPAC[2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
SMILESCc1cc(C)nc(SCC(=O)OC(C(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)c2ccccc2)n1
InChIInChI=1S/C22H19ClN4O5S/c1-13-10-14(2)25-22(24-13)33-12-19(28)32-20(15-6-4-3-5-7-15)21(29)26-16-8-9-17(23)18(11-16)27(30)31/h3-11,20H,12H2,1-2H3,(H,26,29)
InChIKeyHSVHJZQQLLDEBH-UHFFFAOYSA-N
MW486.94 g/mol
LogP4.67
Rot. Bonds8

About [2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate

[2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate (PubChem CID 42982616) has the molecular formula C22H19ClN4O5S and a molecular weight of 486.94 g/mol. Its IUPAC name is [2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate.

Molecular Properties

Compound Name[2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
PubChem CID42982616
Molecular FormulaC22H19ClN4O5S
Molecular Weight486.94 g/mol
Exact Mass486.08
IUPAC Name[2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
SMILESCc1cc(C)nc(SCC(=O)OC(C(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)c2ccccc2)n1
InChIInChI=1S/C22H19ClN4O5S/c1-13-10-14(2)25-22(24-13)33-12-19(28)32-20(15-6-4-3-5-7-15)21(29)26-16-8-9-17(23)18(11-16)27(30)31/h3-11,20H,12H2,1-2H3,(H,26,29)
InChIKeyHSVHJZQQLLDEBH-UHFFFAOYSA-N
XLogP4.67
TPSA124.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.94
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate with MolForge

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Related Compounds

[2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] butanoate
CID 42963105
[(1S)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 2-cyclopentylacetate
CID 7722310
[(1R)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] (E)-but-2-enoate
CID 7698662
[2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 2-nitrobenzoate
CID 16539342
[(1R)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] cyclopropanecarboxylate
CID 7863188
N-(4-chloro-3-nitrophenyl)-2-(2-nitrophenoxy)-2-phenylacetamide
CID 18268134
[(1S)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 3-methylsulfonylbenzoate
CID 2528252
[2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate
CID 43043023
[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 55319511
N-(4-chloro-3-nitrophenyl)-2-phenyl-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 4552228
[(1S)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate
CID 25398453
[(1R)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl]-[(1S)-1-phenylethyl]azanium
CID 8898657

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate?
The IUPAC name of [2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate (CID 42982616) is [2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate.
What is the SMILES notation for [2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate?
The canonical SMILES for [2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate is Cc1cc(C)nc(SCC(=O)OC(C(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)c2ccccc2)n1.
What is the InChIKey of [2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate?
The InChIKey is HSVHJZQQLLDEBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O5S/c1-13-10-14(2)25-22(24-13)33-12-19(28)32-20(15-6-4-3-5-7-15)21(29)26-16-8-9-17(23)18(11-16)27(30)31/h3-11,20H,12H2,1-2H3,(H,26,29).
What are the key properties of [2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate?
[2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate has a molecular weight of 486.94 g/mol, XLogP of 4.67, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate is sourced from PubChem (CID 42982616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).