[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(methylsulfinylmethyl)benzoate

C25H27NO4S — CID 46692470

IUPAC[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(methylsulfinylmethyl)benzoate
SMILESCc1ccc(-n2c(C)cc(C(=O)COC(=O)c3cccc(CS(C)=O)c3)c2C)cc1C
InChIInChI=1S/C25H27NO4S/c1-16-9-10-22(11-17(16)2)26-18(3)12-23(19(26)4)24(27)14-30-25(28)21-8-6-7-20(13-21)15-31(5)29/h6-13H,14-15H2,1-5H3
InChIKeyCWHWIHIVLWRGMU-UHFFFAOYSA-N
MW437.56 g/mol
LogP4.63
Rot. Bonds7

About [2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(methylsulfinylmethyl)benzoate

[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(methylsulfinylmethyl)benzoate (PubChem CID 46692470) has the molecular formula C25H27NO4S and a molecular weight of 437.56 g/mol. Its IUPAC name is [2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(methylsulfinylmethyl)benzoate.

Molecular Properties

Compound Name[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(methylsulfinylmethyl)benzoate
PubChem CID46692470
Molecular FormulaC25H27NO4S
Molecular Weight437.56 g/mol
Exact Mass437.17
IUPAC Name[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(methylsulfinylmethyl)benzoate
SMILESCc1ccc(-n2c(C)cc(C(=O)COC(=O)c3cccc(CS(C)=O)c3)c2C)cc1C
InChIInChI=1S/C25H27NO4S/c1-16-9-10-22(11-17(16)2)26-18(3)12-23(19(26)4)24(27)14-30-25(28)21-8-6-7-20(13-21)15-31(5)29/h6-13H,14-15H2,1-5H3
InChIKeyCWHWIHIVLWRGMU-UHFFFAOYSA-N
XLogP4.63
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.56
LogP ≤ 54.63
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

[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-oxo-4-phenylbutanoate
CID 18287853
[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 3359331
[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate
CID 55394576
[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyrazine-2-carboxylate
CID 2641329
[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 3-hydroxybenzoate
CID 2628132
[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,4-dimethylbenzoate
CID 2398695
[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate
CID 4854094
[2-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-hydroxybenzoate
CID 7890141
[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-benzamido-3-hydroxypropanoate
CID 55886396
[2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] 4-[(S)-methylsulfinyl]benzoate
CID 41252640
4-[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzamide
CID 7931311
[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 3-methylsulfonylbenzoate
CID 2528446

Frequently Asked Questions

What is the IUPAC name of [2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(methylsulfinylmethyl)benzoate?
The IUPAC name of [2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(methylsulfinylmethyl)benzoate (CID 46692470) is [2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(methylsulfinylmethyl)benzoate.
What is the SMILES notation for [2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(methylsulfinylmethyl)benzoate?
The canonical SMILES for [2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(methylsulfinylmethyl)benzoate is Cc1ccc(-n2c(C)cc(C(=O)COC(=O)c3cccc(CS(C)=O)c3)c2C)cc1C.
What is the InChIKey of [2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(methylsulfinylmethyl)benzoate?
The InChIKey is CWHWIHIVLWRGMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO4S/c1-16-9-10-22(11-17(16)2)26-18(3)12-23(19(26)4)24(27)14-30-25(28)21-8-6-7-20(13-21)15-31(5)29/h6-13H,14-15H2,1-5H3.
What are the key properties of [2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(methylsulfinylmethyl)benzoate?
[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(methylsulfinylmethyl)benzoate has a molecular weight of 437.56 g/mol, XLogP of 4.63, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(methylsulfinylmethyl)benzoate is sourced from PubChem (CID 46692470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).