propyl 4-(3-ethylsulfanyl-2,5-dioxo-4-phenylpyrrol-1-yl)benzoate

C22H21NO4S — CID 110561020

IUPACpropyl 4-(3-ethylsulfanyl-2,5-dioxo-4-phenylpyrrol-1-yl)benzoate
SMILESCCCOC(=O)c1ccc(N2C(=O)C(SCC)=C(c3ccccc3)C2=O)cc1
InChIInChI=1S/C22H21NO4S/c1-3-14-27-22(26)16-10-12-17(13-11-16)23-20(24)18(15-8-6-5-7-9-15)19(21(23)25)28-4-2/h5-13H,3-4,14H2,1-2H3
InChIKeyQCCDSVXGWFRTKG-UHFFFAOYSA-N
MW395.48 g/mol
LogP4.29
Rot. Bonds7

About propyl 4-(3-ethylsulfanyl-2,5-dioxo-4-phenylpyrrol-1-yl)benzoate

propyl 4-(3-ethylsulfanyl-2,5-dioxo-4-phenylpyrrol-1-yl)benzoate (PubChem CID 110561020) has the molecular formula C22H21NO4S and a molecular weight of 395.48 g/mol. Its IUPAC name is propyl 4-(3-ethylsulfanyl-2,5-dioxo-4-phenylpyrrol-1-yl)benzoate.

Molecular Properties

Compound Namepropyl 4-(3-ethylsulfanyl-2,5-dioxo-4-phenylpyrrol-1-yl)benzoate
PubChem CID110561020
Molecular FormulaC22H21NO4S
Molecular Weight395.48 g/mol
Exact Mass395.12
IUPAC Namepropyl 4-(3-ethylsulfanyl-2,5-dioxo-4-phenylpyrrol-1-yl)benzoate
SMILESCCCOC(=O)c1ccc(N2C(=O)C(SCC)=C(c3ccccc3)C2=O)cc1
InChIInChI=1S/C22H21NO4S/c1-3-14-27-22(26)16-10-12-17(13-11-16)23-20(24)18(15-8-6-5-7-9-15)19(21(23)25)28-4-2/h5-13H,3-4,14H2,1-2H3
InChIKeyQCCDSVXGWFRTKG-UHFFFAOYSA-N
XLogP4.29
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

propyl 4-(2,5-dioxo-3-phenyl-4-propan-2-ylsulfanylpyrrol-1-yl)benzoate
CID 110561021
butyl 3-(3-ethylsulfanyl-2,5-dioxo-4-phenylpyrrol-1-yl)benzoate
CID 110561867
propyl 4-(2,5-dioxo-3-phenyl-4-pyrrolidin-1-ylpyrrol-1-yl)benzoate
CID 110561008
propyl 4-[3-(4-fluoroanilino)-2,5-dioxo-4-phenylpyrrol-1-yl]benzoate
CID 110595456
1-[4-(dimethylamino)phenyl]-3-ethylsulfanyl-4-phenylpyrrole-2,5-dione
CID 110558740
propyl 4-[3-(2,3-dihydroindol-1-yl)-2,5-dioxo-4-phenylpyrrol-1-yl]benzoate
CID 110561016
propyl 4-[3-(4-fluorophenyl)-4-(N-methylanilino)-2,5-dioxopyrrol-1-yl]benzoate
CID 110545109
1-(4-ethylphenyl)-3-ethylsulfanyl-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577419
propyl 4-[3-(3-methylpiperidin-1-yl)-2,5-dioxo-4-phenylpyrrol-1-yl]benzoate
CID 110561006
1-(4-ethoxyphenyl)-3-ethylsulfanyl-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577432
3-ethylsulfanyl-1-(4-methylphenyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577594
1-(3,5-dimethylphenyl)-3-ethylsulfanyl-4-phenylpyrrole-2,5-dione
CID 110560462

Frequently Asked Questions

What is the IUPAC name of propyl 4-(3-ethylsulfanyl-2,5-dioxo-4-phenylpyrrol-1-yl)benzoate?
The IUPAC name of propyl 4-(3-ethylsulfanyl-2,5-dioxo-4-phenylpyrrol-1-yl)benzoate (CID 110561020) is propyl 4-(3-ethylsulfanyl-2,5-dioxo-4-phenylpyrrol-1-yl)benzoate.
What is the SMILES notation for propyl 4-(3-ethylsulfanyl-2,5-dioxo-4-phenylpyrrol-1-yl)benzoate?
The canonical SMILES for propyl 4-(3-ethylsulfanyl-2,5-dioxo-4-phenylpyrrol-1-yl)benzoate is CCCOC(=O)c1ccc(N2C(=O)C(SCC)=C(c3ccccc3)C2=O)cc1.
What is the InChIKey of propyl 4-(3-ethylsulfanyl-2,5-dioxo-4-phenylpyrrol-1-yl)benzoate?
The InChIKey is QCCDSVXGWFRTKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO4S/c1-3-14-27-22(26)16-10-12-17(13-11-16)23-20(24)18(15-8-6-5-7-9-15)19(21(23)25)28-4-2/h5-13H,3-4,14H2,1-2H3.
What are the key properties of propyl 4-(3-ethylsulfanyl-2,5-dioxo-4-phenylpyrrol-1-yl)benzoate?
propyl 4-(3-ethylsulfanyl-2,5-dioxo-4-phenylpyrrol-1-yl)benzoate has a molecular weight of 395.48 g/mol, XLogP of 4.29, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-(3-ethylsulfanyl-2,5-dioxo-4-phenylpyrrol-1-yl)benzoate is sourced from PubChem (CID 110561020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).