propyl 4-(2,5-dioxo-3-phenyl-4-propan-2-ylsulfanylpyrrol-1-yl)benzoate

C23H23NO4S — CID 110561021

IUPACpropyl 4-(2,5-dioxo-3-phenyl-4-propan-2-ylsulfanylpyrrol-1-yl)benzoate
SMILESCCCOC(=O)c1ccc(N2C(=O)C(SC(C)C)=C(c3ccccc3)C2=O)cc1
InChIInChI=1S/C23H23NO4S/c1-4-14-28-23(27)17-10-12-18(13-11-17)24-21(25)19(16-8-6-5-7-9-16)20(22(24)26)29-15(2)3/h5-13,15H,4,14H2,1-3H3
InChIKeyPSSYYZPYXHCEOH-UHFFFAOYSA-N
MW409.51 g/mol
LogP4.68
Rot. Bonds7

About propyl 4-(2,5-dioxo-3-phenyl-4-propan-2-ylsulfanylpyrrol-1-yl)benzoate

propyl 4-(2,5-dioxo-3-phenyl-4-propan-2-ylsulfanylpyrrol-1-yl)benzoate (PubChem CID 110561021) has the molecular formula C23H23NO4S and a molecular weight of 409.51 g/mol. Its IUPAC name is propyl 4-(2,5-dioxo-3-phenyl-4-propan-2-ylsulfanylpyrrol-1-yl)benzoate.

Molecular Properties

Compound Namepropyl 4-(2,5-dioxo-3-phenyl-4-propan-2-ylsulfanylpyrrol-1-yl)benzoate
PubChem CID110561021
Molecular FormulaC23H23NO4S
Molecular Weight409.51 g/mol
Exact Mass409.13
IUPAC Namepropyl 4-(2,5-dioxo-3-phenyl-4-propan-2-ylsulfanylpyrrol-1-yl)benzoate
SMILESCCCOC(=O)c1ccc(N2C(=O)C(SC(C)C)=C(c3ccccc3)C2=O)cc1
InChIInChI=1S/C23H23NO4S/c1-4-14-28-23(27)17-10-12-18(13-11-17)24-21(25)19(16-8-6-5-7-9-16)20(22(24)26)29-15(2)3/h5-13,15H,4,14H2,1-3H3
InChIKeyPSSYYZPYXHCEOH-UHFFFAOYSA-N
XLogP4.68
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
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': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

propyl 4-(3-ethylsulfanyl-2,5-dioxo-4-phenylpyrrol-1-yl)benzoate
CID 110561020
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
propyl 4-[3-(2,3-dihydroindol-1-yl)-2,5-dioxo-4-phenylpyrrol-1-yl]benzoate
CID 110561016
1-(4-chlorophenyl)-3-propan-2-ylsulfanyl-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577522
propyl 4-[3-(4-fluorophenyl)-4-(N-methylanilino)-2,5-dioxopyrrol-1-yl]benzoate
CID 110545109
propyl 4-[3-(3-methylpiperidin-1-yl)-2,5-dioxo-4-phenylpyrrol-1-yl]benzoate
CID 110561006
1-(3,4-dimethoxyphenyl)-3-phenyl-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110561498
butyl 3-(3-ethylsulfanyl-2,5-dioxo-4-phenylpyrrol-1-yl)benzoate
CID 110561867
1-(3,5-dimethylphenyl)-3-propan-2-ylsulfanyl-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577273
propyl 4-[3-(N-methylanilino)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]benzoate
CID 110554464
butyl 4-[3-hydroxy-2,5-dioxo-4-(4-propoxyphenyl)pyrrol-1-yl]benzoate
CID 110582457

Frequently Asked Questions

What is the IUPAC name of propyl 4-(2,5-dioxo-3-phenyl-4-propan-2-ylsulfanylpyrrol-1-yl)benzoate?
The IUPAC name of propyl 4-(2,5-dioxo-3-phenyl-4-propan-2-ylsulfanylpyrrol-1-yl)benzoate (CID 110561021) is propyl 4-(2,5-dioxo-3-phenyl-4-propan-2-ylsulfanylpyrrol-1-yl)benzoate.
What is the SMILES notation for propyl 4-(2,5-dioxo-3-phenyl-4-propan-2-ylsulfanylpyrrol-1-yl)benzoate?
The canonical SMILES for propyl 4-(2,5-dioxo-3-phenyl-4-propan-2-ylsulfanylpyrrol-1-yl)benzoate is CCCOC(=O)c1ccc(N2C(=O)C(SC(C)C)=C(c3ccccc3)C2=O)cc1.
What is the InChIKey of propyl 4-(2,5-dioxo-3-phenyl-4-propan-2-ylsulfanylpyrrol-1-yl)benzoate?
The InChIKey is PSSYYZPYXHCEOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO4S/c1-4-14-28-23(27)17-10-12-18(13-11-17)24-21(25)19(16-8-6-5-7-9-16)20(22(24)26)29-15(2)3/h5-13,15H,4,14H2,1-3H3.
What are the key properties of propyl 4-(2,5-dioxo-3-phenyl-4-propan-2-ylsulfanylpyrrol-1-yl)benzoate?
propyl 4-(2,5-dioxo-3-phenyl-4-propan-2-ylsulfanylpyrrol-1-yl)benzoate has a molecular weight of 409.51 g/mol, XLogP of 4.68, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-(2,5-dioxo-3-phenyl-4-propan-2-ylsulfanylpyrrol-1-yl)benzoate is sourced from PubChem (CID 110561021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).