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

C23H23NO4S — CID 110561867

IUPACbutyl 3-(3-ethylsulfanyl-2,5-dioxo-4-phenylpyrrol-1-yl)benzoate
SMILESCCCCOC(=O)c1cccc(N2C(=O)C(SCC)=C(c3ccccc3)C2=O)c1
InChIInChI=1S/C23H23NO4S/c1-3-5-14-28-23(27)17-12-9-13-18(15-17)24-21(25)19(16-10-7-6-8-11-16)20(22(24)26)29-4-2/h6-13,15H,3-5,14H2,1-2H3
InChIKeySDFFXBXNLIFPDC-UHFFFAOYSA-N
MW409.51 g/mol
LogP4.68
Rot. Bonds8

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

butyl 3-(3-ethylsulfanyl-2,5-dioxo-4-phenylpyrrol-1-yl)benzoate (PubChem CID 110561867) has the molecular formula C23H23NO4S and a molecular weight of 409.51 g/mol. Its IUPAC name is butyl 3-(3-ethylsulfanyl-2,5-dioxo-4-phenylpyrrol-1-yl)benzoate.

Molecular Properties

Compound Namebutyl 3-(3-ethylsulfanyl-2,5-dioxo-4-phenylpyrrol-1-yl)benzoate
PubChem CID110561867
Molecular FormulaC23H23NO4S
Molecular Weight409.51 g/mol
Exact Mass409.13
IUPAC Namebutyl 3-(3-ethylsulfanyl-2,5-dioxo-4-phenylpyrrol-1-yl)benzoate
SMILESCCCCOC(=O)c1cccc(N2C(=O)C(SCC)=C(c3ccccc3)C2=O)c1
InChIInChI=1S/C23H23NO4S/c1-3-5-14-28-23(27)17-12-9-13-18(15-17)24-21(25)19(16-10-7-6-8-11-16)20(22(24)26)29-4-2/h6-13,15H,3-5,14H2,1-2H3
InChIKeySDFFXBXNLIFPDC-UHFFFAOYSA-N
XLogP4.68
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

propyl 4-(3-ethylsulfanyl-2,5-dioxo-4-phenylpyrrol-1-yl)benzoate
CID 110561020
butyl 3-[3-[2-hydroxyethyl(methyl)amino]-2,5-dioxo-4-phenylpyrrol-1-yl]benzoate
CID 110561864
butyl 3-(3-hydroxy-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl)benzoate
CID 110582850
butyl 1,3-dioxo-2-phenylisoindole-5-carboxylate
CID 3099106
butyl 3-(3-chloro-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl)benzoate
CID 110583118
1-(3,5-dimethylphenyl)-3-ethylsulfanyl-4-phenylpyrrole-2,5-dione
CID 110560462
propyl 4-(2,5-dioxo-3-phenyl-4-propan-2-ylsulfanylpyrrol-1-yl)benzoate
CID 110561021
1-(3-chlorophenyl)-3-ethylsulfanyl-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110557640
1-(3-chlorophenyl)-3-(4-chlorophenyl)-4-ethylsulfanylpyrrole-2,5-dione
CID 110570882
1,1'-biphenyl;butyl benzoate
CID 67401065
butyl 3-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 98173892
(111C)butyl benzoate
CID 11994383

Frequently Asked Questions

What is the IUPAC name of butyl 3-(3-ethylsulfanyl-2,5-dioxo-4-phenylpyrrol-1-yl)benzoate?
The IUPAC name of butyl 3-(3-ethylsulfanyl-2,5-dioxo-4-phenylpyrrol-1-yl)benzoate (CID 110561867) is butyl 3-(3-ethylsulfanyl-2,5-dioxo-4-phenylpyrrol-1-yl)benzoate.
What is the SMILES notation for butyl 3-(3-ethylsulfanyl-2,5-dioxo-4-phenylpyrrol-1-yl)benzoate?
The canonical SMILES for butyl 3-(3-ethylsulfanyl-2,5-dioxo-4-phenylpyrrol-1-yl)benzoate is CCCCOC(=O)c1cccc(N2C(=O)C(SCC)=C(c3ccccc3)C2=O)c1.
What is the InChIKey of butyl 3-(3-ethylsulfanyl-2,5-dioxo-4-phenylpyrrol-1-yl)benzoate?
The InChIKey is SDFFXBXNLIFPDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO4S/c1-3-5-14-28-23(27)17-12-9-13-18(15-17)24-21(25)19(16-10-7-6-8-11-16)20(22(24)26)29-4-2/h6-13,15H,3-5,14H2,1-2H3.
What are the key properties of butyl 3-(3-ethylsulfanyl-2,5-dioxo-4-phenylpyrrol-1-yl)benzoate?
butyl 3-(3-ethylsulfanyl-2,5-dioxo-4-phenylpyrrol-1-yl)benzoate has a molecular weight of 409.51 g/mol, XLogP of 4.68, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-(3-ethylsulfanyl-2,5-dioxo-4-phenylpyrrol-1-yl)benzoate is sourced from PubChem (CID 110561867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).