[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-methylsulfanyl-3-phenylimidazole-4-carboxylate

C22H23N3O3S — CID 29487042

IUPAC[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-methylsulfanyl-3-phenylimidazole-4-carboxylate
SMILESCSc1ncc(C(=O)OCC(=O)c2cc(C)n(C3CC3)c2C)n1-c1ccccc1
InChIInChI=1S/C22H23N3O3S/c1-14-11-18(15(2)24(14)17-9-10-17)20(26)13-28-21(27)19-12-23-22(29-3)25(19)16-7-5-4-6-8-16/h4-8,11-12,17H,9-10,13H2,1-3H3
InChIKeyXPUKAAMMXAJSBK-UHFFFAOYSA-N
MW409.51 g/mol
LogP4.39
Rot. Bonds7

About [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-methylsulfanyl-3-phenylimidazole-4-carboxylate

[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-methylsulfanyl-3-phenylimidazole-4-carboxylate (PubChem CID 29487042) has the molecular formula C22H23N3O3S and a molecular weight of 409.51 g/mol. Its IUPAC name is [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-methylsulfanyl-3-phenylimidazole-4-carboxylate.

Molecular Properties

Compound Name[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-methylsulfanyl-3-phenylimidazole-4-carboxylate
PubChem CID29487042
Molecular FormulaC22H23N3O3S
Molecular Weight409.51 g/mol
Exact Mass409.15
IUPAC Name[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-methylsulfanyl-3-phenylimidazole-4-carboxylate
SMILESCSc1ncc(C(=O)OCC(=O)c2cc(C)n(C3CC3)c2C)n1-c1ccccc1
InChIInChI=1S/C22H23N3O3S/c1-14-11-18(15(2)24(14)17-9-10-17)20(26)13-28-21(27)19-12-23-22(29-3)25(19)16-7-5-4-6-8-16/h4-8,11-12,17H,9-10,13H2,1-3H3
InChIKeyXPUKAAMMXAJSBK-UHFFFAOYSA-N
XLogP4.39
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methylsulfanyl-3-phenylimidazole-4-carboxylate
CID 43026679
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 8765561
[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate
CID 42984762
[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-methyl-1-phenylpyrazole-4-carboxylate
CID 46661852
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-chlorobenzoate
CID 2624452
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-phenoxybenzoate
CID 7859771
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 7648693
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate
CID 42039741
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 8017803
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-(phenoxymethyl)benzoate
CID 7239833
[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 2-methylsulfanyl-3-phenylimidazole-4-carboxylate
CID 30025242
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 1-methylindole-3-carboxylate
CID 40518349

Frequently Asked Questions

What is the IUPAC name of [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-methylsulfanyl-3-phenylimidazole-4-carboxylate?
The IUPAC name of [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-methylsulfanyl-3-phenylimidazole-4-carboxylate (CID 29487042) is [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-methylsulfanyl-3-phenylimidazole-4-carboxylate.
What is the SMILES notation for [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-methylsulfanyl-3-phenylimidazole-4-carboxylate?
The canonical SMILES for [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-methylsulfanyl-3-phenylimidazole-4-carboxylate is CSc1ncc(C(=O)OCC(=O)c2cc(C)n(C3CC3)c2C)n1-c1ccccc1.
What is the InChIKey of [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-methylsulfanyl-3-phenylimidazole-4-carboxylate?
The InChIKey is XPUKAAMMXAJSBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3S/c1-14-11-18(15(2)24(14)17-9-10-17)20(26)13-28-21(27)19-12-23-22(29-3)25(19)16-7-5-4-6-8-16/h4-8,11-12,17H,9-10,13H2,1-3H3.
What are the key properties of [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-methylsulfanyl-3-phenylimidazole-4-carboxylate?
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-methylsulfanyl-3-phenylimidazole-4-carboxylate has a molecular weight of 409.51 g/mol, XLogP of 4.39, 7 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-methylsulfanyl-3-phenylimidazole-4-carboxylate is sourced from PubChem (CID 29487042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).