[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate

C19H20N2O5S — CID 7132306

IUPAC[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
SMILESCc1cc(C(=O)COC(=O)CSc2ccc([N+](=O)[O-])cc2)c(C)n1C1CC1
InChIInChI=1S/C19H20N2O5S/c1-12-9-17(13(2)20(12)14-3-4-14)18(22)10-26-19(23)11-27-16-7-5-15(6-8-16)21(24)25/h5-9,14H,3-4,10-11H2,1-2H3
InChIKeyXGZKLWJTZTWUTH-UHFFFAOYSA-N
MW388.45 g/mol
LogP3.87
Rot. Bonds8

About [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate

[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate (PubChem CID 7132306) has the molecular formula C19H20N2O5S and a molecular weight of 388.45 g/mol. Its IUPAC name is [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
PubChem CID7132306
Molecular FormulaC19H20N2O5S
Molecular Weight388.45 g/mol
Exact Mass388.11
IUPAC Name[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
SMILESCc1cc(C(=O)COC(=O)CSc2ccc([N+](=O)[O-])cc2)c(C)n1C1CC1
InChIInChI=1S/C19H20N2O5S/c1-12-9-17(13(2)20(12)14-3-4-14)18(22)10-26-19(23)11-27-16-7-5-15(6-8-16)21(24)25/h5-9,14H,3-4,10-11H2,1-2H3
InChIKeyXGZKLWJTZTWUTH-UHFFFAOYSA-N
XLogP3.87
TPSA91.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 53.87
H-Bond Donors ≤ 50
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'}

Analyze [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(2-methoxyphenyl)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
CID 7132048
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[(1S,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
CID 7774164
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[(1R,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
CID 7774163
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(4-bromophenyl)acetate
CID 8763999
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(2,6-dimethylphenoxy)acetate
CID 8528078
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(2-cyanophenoxy)acetate
CID 9318178
1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(5-fluoro-2-nitrophenoxy)ethanone
CID 2564498
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 7839575
ethyl 1-[2-[2-(4-nitrophenyl)sulfanylacetyl]oxyacetyl]piperidine-4-carboxylate
CID 7132262
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-benzamidoacetate
CID 7783390
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 8672678
[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
CID 41030562

Frequently Asked Questions

What is the IUPAC name of [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate?
The IUPAC name of [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate (CID 7132306) is [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate.
What is the SMILES notation for [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate?
The canonical SMILES for [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate is Cc1cc(C(=O)COC(=O)CSc2ccc([N+](=O)[O-])cc2)c(C)n1C1CC1.
What is the InChIKey of [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate?
The InChIKey is XGZKLWJTZTWUTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O5S/c1-12-9-17(13(2)20(12)14-3-4-14)18(22)10-26-19(23)11-27-16-7-5-15(6-8-16)21(24)25/h5-9,14H,3-4,10-11H2,1-2H3.
What are the key properties of [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate?
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate has a molecular weight of 388.45 g/mol, XLogP of 3.87, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate is sourced from PubChem (CID 7132306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).