ethyl 2-[2-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-2-oxoethyl]sulfanylacetate

C19H23NO3S — CID 52644497

IUPACethyl 2-[2-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-2-oxoethyl]sulfanylacetate
SMILESCCOC(=O)CSCC(=O)c1cc(C)n(-c2cccc(C)c2)c1C
InChIInChI=1S/C19H23NO3S/c1-5-23-19(22)12-24-11-18(21)17-10-14(3)20(15(17)4)16-8-6-7-13(2)9-16/h6-10H,5,11-12H2,1-4H3
InChIKeyCXQCMNBYPOZVSG-UHFFFAOYSA-N
MW345.46 g/mol
LogP3.88
Rot. Bonds7

About ethyl 2-[2-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-2-oxoethyl]sulfanylacetate

ethyl 2-[2-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-2-oxoethyl]sulfanylacetate (PubChem CID 52644497) has the molecular formula C19H23NO3S and a molecular weight of 345.46 g/mol. Its IUPAC name is ethyl 2-[2-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-2-oxoethyl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[2-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-2-oxoethyl]sulfanylacetate
PubChem CID52644497
Molecular FormulaC19H23NO3S
Molecular Weight345.46 g/mol
Exact Mass345.14
IUPAC Nameethyl 2-[2-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-2-oxoethyl]sulfanylacetate
SMILESCCOC(=O)CSCC(=O)c1cc(C)n(-c2cccc(C)c2)c1C
InChIInChI=1S/C19H23NO3S/c1-5-23-19(22)12-24-11-18(21)17-10-14(3)20(15(17)4)16-8-6-7-13(2)9-16/h6-10H,5,11-12H2,1-4H3
InChIKeyCXQCMNBYPOZVSG-UHFFFAOYSA-N
XLogP3.88
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.46
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

dimethyl 5-[3-[2-(2-ethoxy-2-oxoethyl)sulfanylacetyl]-2,5-dimethylpyrrol-1-yl]benzene-1,3-dicarboxylate
CID 30549627
2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carboxylic acid
CID 2339295
ethyl 2-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl]sulfanylacetate
CID 51072841
1-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 47046551
N-(2-amino-2-methylpropyl)-2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carboxamide;hydrochloride
CID 119628984
ethyl 2-[2-(2-methylphenyl)-2-oxoethyl]sulfanylacetate
CID 43801780
N-(1-aminopropan-2-yl)-N,2,5-trimethyl-1-(3-methylphenyl)pyrrole-3-carboxamide
CID 119583884
N-[(2S)-1-aminopropan-2-yl]-2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carboxamide
CID 120507388
(2-morpholin-4-yl-2-oxoethyl) 2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carboxylate
CID 40572132
1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-[(3-methylphenyl)methylsulfanyl]ethanone
CID 60639224
ethyl 2-[[4,5-bis(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7123526
ethyl 2-[2-(3-chlorophenyl)-2-oxoethyl]sulfanylacetate
CID 43218423

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-2-oxoethyl]sulfanylacetate?
The IUPAC name of ethyl 2-[2-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-2-oxoethyl]sulfanylacetate (CID 52644497) is ethyl 2-[2-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-2-oxoethyl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[2-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-2-oxoethyl]sulfanylacetate?
The canonical SMILES for ethyl 2-[2-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-2-oxoethyl]sulfanylacetate is CCOC(=O)CSCC(=O)c1cc(C)n(-c2cccc(C)c2)c1C.
What is the InChIKey of ethyl 2-[2-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-2-oxoethyl]sulfanylacetate?
The InChIKey is CXQCMNBYPOZVSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO3S/c1-5-23-19(22)12-24-11-18(21)17-10-14(3)20(15(17)4)16-8-6-7-13(2)9-16/h6-10H,5,11-12H2,1-4H3.
What are the key properties of ethyl 2-[2-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-2-oxoethyl]sulfanylacetate?
ethyl 2-[2-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-2-oxoethyl]sulfanylacetate has a molecular weight of 345.46 g/mol, XLogP of 3.88, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-2-oxoethyl]sulfanylacetate is sourced from PubChem (CID 52644497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).