[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 4-methylsulfonylbenzoate

C19H21NO5S — CID 2670554

IUPAC[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 4-methylsulfonylbenzoate
SMILESC=CCn1c(C)cc(C(=O)COC(=O)c2ccc(S(C)(=O)=O)cc2)c1C
InChIInChI=1S/C19H21NO5S/c1-5-10-20-13(2)11-17(14(20)3)18(21)12-25-19(22)15-6-8-16(9-7-15)26(4,23)24/h5-9,11H,1,10,12H2,2-4H3
InChIKeyMTKZMZKYKSHMLR-UHFFFAOYSA-N
MW375.45 g/mol
LogP2.73
Rot. Bonds7

About [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 4-methylsulfonylbenzoate

[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 4-methylsulfonylbenzoate (PubChem CID 2670554) has the molecular formula C19H21NO5S and a molecular weight of 375.45 g/mol. Its IUPAC name is [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 4-methylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 4-methylsulfonylbenzoate
PubChem CID2670554
Molecular FormulaC19H21NO5S
Molecular Weight375.45 g/mol
Exact Mass375.11
IUPAC Name[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 4-methylsulfonylbenzoate
SMILESC=CCn1c(C)cc(C(=O)COC(=O)c2ccc(S(C)(=O)=O)cc2)c1C
InChIInChI=1S/C19H21NO5S/c1-5-10-20-13(2)11-17(14(20)3)18(21)12-25-19(22)15-6-8-16(9-7-15)26(4,23)24/h5-9,11H,1,10,12H2,2-4H3
InChIKeyMTKZMZKYKSHMLR-UHFFFAOYSA-N
XLogP2.73
TPSA82.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 4-(ethylsulfamoyl)benzoate
CID 7828077
[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 4-methylsulfonylbenzoate
CID 2670567
[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 4-methylsulfonylbenzoate
CID 2670990
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
CID 8836838
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 2659545
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 2596757
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 5-nitrothiophene-2-carboxylate
CID 2612332
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-(4-chlorobenzoyl)benzoate
CID 2083733
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
CID 3271623
[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 3-methylsulfonylbenzoate
CID 2528708
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate
CID 4785231
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 7848288

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 4-methylsulfonylbenzoate?
The IUPAC name of [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 4-methylsulfonylbenzoate (CID 2670554) is [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 4-methylsulfonylbenzoate.
What is the SMILES notation for [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 4-methylsulfonylbenzoate?
The canonical SMILES for [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 4-methylsulfonylbenzoate is C=CCn1c(C)cc(C(=O)COC(=O)c2ccc(S(C)(=O)=O)cc2)c1C.
What is the InChIKey of [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 4-methylsulfonylbenzoate?
The InChIKey is MTKZMZKYKSHMLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO5S/c1-5-10-20-13(2)11-17(14(20)3)18(21)12-25-19(22)15-6-8-16(9-7-15)26(4,23)24/h5-9,11H,1,10,12H2,2-4H3.
What are the key properties of [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 4-methylsulfonylbenzoate?
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 4-methylsulfonylbenzoate has a molecular weight of 375.45 g/mol, XLogP of 2.73, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 4-methylsulfonylbenzoate is sourced from PubChem (CID 2670554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).