[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 4-methylsulfanylbenzoate

C19H23NO3S — CID 8507434

IUPAC[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 4-methylsulfanylbenzoate
SMILESCSc1ccc(C(=O)OCC(=O)c2cc(C)n(C(C)C)c2C)cc1
InChIInChI=1S/C19H23NO3S/c1-12(2)20-13(3)10-17(14(20)4)18(21)11-23-19(22)15-6-8-16(24-5)9-7-15/h6-10,12H,11H2,1-5H3
InChIKeyQVAOUJCTRLDZAZ-UHFFFAOYSA-N
MW345.46 g/mol
LogP4.45
Rot. Bonds6

About [2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 4-methylsulfanylbenzoate

[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 4-methylsulfanylbenzoate (PubChem CID 8507434) has the molecular formula C19H23NO3S and a molecular weight of 345.46 g/mol. Its IUPAC name is [2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 4-methylsulfanylbenzoate.

Molecular Properties

Compound Name[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 4-methylsulfanylbenzoate
PubChem CID8507434
Molecular FormulaC19H23NO3S
Molecular Weight345.46 g/mol
Exact Mass345.14
IUPAC Name[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 4-methylsulfanylbenzoate
SMILESCSc1ccc(C(=O)OCC(=O)c2cc(C)n(C(C)C)c2C)cc1
InChIInChI=1S/C19H23NO3S/c1-12(2)20-13(3)10-17(14(20)4)18(21)11-23-19(22)15-6-8-16(24-5)9-7-15/h6-10,12H,11H2,1-5H3
InChIKeyQVAOUJCTRLDZAZ-UHFFFAOYSA-N
XLogP4.45
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.46
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204096
[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 4-[methoxy(methyl)sulfamoyl]benzoate
CID 8944083
[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 8662927
[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 2-hydroxybenzoate
CID 7797701
[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8620643
[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 3-(dimethylamino)benzoate
CID 8530122
[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 4-bromo-2-fluorobenzoate
CID 9388023
[2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate
CID 8012524
[2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-methoxybenzoate
CID 7861869
[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
CID 42984340
[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 2-methyl-5-sulfamoylbenzoate
CID 46792855
[2-[2,5-dimethyl-1-[(1R)-1-phenylethyl]pyrrol-3-yl]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 8791694

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 4-methylsulfanylbenzoate?
The IUPAC name of [2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 4-methylsulfanylbenzoate (CID 8507434) is [2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 4-methylsulfanylbenzoate.
What is the SMILES notation for [2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 4-methylsulfanylbenzoate?
The canonical SMILES for [2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 4-methylsulfanylbenzoate is CSc1ccc(C(=O)OCC(=O)c2cc(C)n(C(C)C)c2C)cc1.
What is the InChIKey of [2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 4-methylsulfanylbenzoate?
The InChIKey is QVAOUJCTRLDZAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO3S/c1-12(2)20-13(3)10-17(14(20)4)18(21)11-23-19(22)15-6-8-16(24-5)9-7-15/h6-10,12H,11H2,1-5H3.
What are the key properties of [2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 4-methylsulfanylbenzoate?
[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 4-methylsulfanylbenzoate has a molecular weight of 345.46 g/mol, XLogP of 4.45, 6 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-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 4-methylsulfanylbenzoate is sourced from PubChem (CID 8507434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).