[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate

C20H23NO3S — CID 16560195

IUPAC[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate
SMILESC/C=C/C=C/C(=O)OCC(=O)c1cc(C)n(CCc2cccs2)c1C
InChIInChI=1S/C20H23NO3S/c1-4-5-6-9-20(23)24-14-19(22)18-13-15(2)21(16(18)3)11-10-17-8-7-12-25-17/h4-9,12-13H,10-11,14H2,1-3H3/b5-4+,9-6+
InChIKeyRWZQTRUEXYQFMR-HSKKLARCSA-N
MW357.48 g/mol
LogP4.27
Rot. Bonds8

About [2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate

[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate (PubChem CID 16560195) has the molecular formula C20H23NO3S and a molecular weight of 357.48 g/mol. Its IUPAC name is [2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate.

Molecular Properties

Compound Name[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate
PubChem CID16560195
Molecular FormulaC20H23NO3S
Molecular Weight357.48 g/mol
Exact Mass357.14
IUPAC Name[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate
SMILESC/C=C/C=C/C(=O)OCC(=O)c1cc(C)n(CCc2cccs2)c1C
InChIInChI=1S/C20H23NO3S/c1-4-5-6-9-20(23)24-14-19(22)18-13-15(2)21(16(18)3)11-10-17-8-7-12-25-17/h4-9,12-13H,10-11,14H2,1-3H3/b5-4+,9-6+
InChIKeyRWZQTRUEXYQFMR-HSKKLARCSA-N
XLogP4.27
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl] 2-phenylacetate
CID 55372429
[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl] furan-3-carboxylate
CID 46648617
[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl] 2-acetamido-3-methylbenzoate
CID 24602068
[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl] 6-methylpyridine-3-carboxylate
CID 46512043
[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl] 4-cyanobenzoate
CID 7542431
[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl] 3-pyrrol-1-ylthiophene-2-carboxylate
CID 18291600
[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl] 1-methylsulfonylpiperidine-4-carboxylate
CID 16606998
[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl] 3-cyanobenzoate
CID 7546998
N'-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethoxy]-2-methoxybenzenecarboximidamide
CID 55501090
2-(3-acetylphenoxy)-1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]ethanone
CID 24607236
1-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]-3-methylurea
CID 53498545
1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-(4-ethylpiperazin-1-yl)ethanone
CID 86909772

Frequently Asked Questions

What is the IUPAC name of [2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate?
The IUPAC name of [2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate (CID 16560195) is [2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate.
What is the SMILES notation for [2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate?
The canonical SMILES for [2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate is C/C=C/C=C/C(=O)OCC(=O)c1cc(C)n(CCc2cccs2)c1C.
What is the InChIKey of [2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate?
The InChIKey is RWZQTRUEXYQFMR-HSKKLARCSA-N. The full InChI is InChI=1S/C20H23NO3S/c1-4-5-6-9-20(23)24-14-19(22)18-13-15(2)21(16(18)3)11-10-17-8-7-12-25-17/h4-9,12-13H,10-11,14H2,1-3H3/b5-4+,9-6+.
What are the key properties of [2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate?
[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate has a molecular weight of 357.48 g/mol, XLogP of 4.27, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate is sourced from PubChem (CID 16560195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).