[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(2-nitrophenyl)sulfanylacetate

C19H20N2O6S — CID 8941932

IUPAC[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(2-nitrophenyl)sulfanylacetate
SMILESCC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)OC(=O)CSc2ccccc2[N+](=O)[O-])c1C
InChIInChI=1S/C19H20N2O6S/c1-10-17(12(3)22)11(2)20-18(10)19(24)13(4)27-16(23)9-28-15-8-6-5-7-14(15)21(25)26/h5-8,13,20H,9H2,1-4H3/t13-/m1/s1
InChIKeyLVCGBVRNCMUSEU-CYBMUJFWSA-N
MW404.44 g/mol
LogP3.65
Rot. Bonds8

About [(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(2-nitrophenyl)sulfanylacetate

[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(2-nitrophenyl)sulfanylacetate (PubChem CID 8941932) has the molecular formula C19H20N2O6S and a molecular weight of 404.44 g/mol. Its IUPAC name is [(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(2-nitrophenyl)sulfanylacetate.

Molecular Properties

Compound Name[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(2-nitrophenyl)sulfanylacetate
PubChem CID8941932
Molecular FormulaC19H20N2O6S
Molecular Weight404.44 g/mol
Exact Mass404.10
IUPAC Name[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(2-nitrophenyl)sulfanylacetate
SMILESCC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)OC(=O)CSc2ccccc2[N+](=O)[O-])c1C
InChIInChI=1S/C19H20N2O6S/c1-10-17(12(3)22)11(2)20-18(10)19(24)13(4)27-16(23)9-28-15-8-6-5-7-14(15)21(25)26/h5-8,13,20H,9H2,1-4H3/t13-/m1/s1
InChIKeyLVCGBVRNCMUSEU-CYBMUJFWSA-N
XLogP3.65
TPSA119.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.44
LogP ≤ 53.65
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

[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)sulfanylacetate
CID 8886863
[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(2-methylphenoxy)acetate
CID 8651994
[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] (2S)-2-hydroxy-2-phenylacetate
CID 8647709
[(2S)-butan-2-yl] 2-(2-nitrophenyl)sulfanylacetate
CID 887305
[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(2-chlorophenoxy)acetate
CID 46610424
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-methylsulfanylbenzoate
CID 8849897
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] benzoate
CID 40699203
[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate
CID 8744213
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] (2S,3S)-3-methyl-2-phenylpentanoate
CID 8886155
[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 8750858
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 3-(2-fluorophenyl)propanoate
CID 8978185
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2,6-dichlorobenzoate
CID 8649636

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(2-nitrophenyl)sulfanylacetate?
The IUPAC name of [(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(2-nitrophenyl)sulfanylacetate (CID 8941932) is [(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(2-nitrophenyl)sulfanylacetate.
What is the SMILES notation for [(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(2-nitrophenyl)sulfanylacetate?
The canonical SMILES for [(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(2-nitrophenyl)sulfanylacetate is CC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)OC(=O)CSc2ccccc2[N+](=O)[O-])c1C.
What is the InChIKey of [(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(2-nitrophenyl)sulfanylacetate?
The InChIKey is LVCGBVRNCMUSEU-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H20N2O6S/c1-10-17(12(3)22)11(2)20-18(10)19(24)13(4)27-16(23)9-28-15-8-6-5-7-14(15)21(25)26/h5-8,13,20H,9H2,1-4H3/t13-/m1/s1.
What are the key properties of [(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(2-nitrophenyl)sulfanylacetate?
[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(2-nitrophenyl)sulfanylacetate has a molecular weight of 404.44 g/mol, XLogP of 3.65, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(2-nitrophenyl)sulfanylacetate is sourced from PubChem (CID 8941932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).