3-(4-ethoxyphenyl)-1-propan-2-yl-4-propan-2-ylsulfanylpyrrole-2,5-dione

C18H23NO3S — CID 110547230

IUPAC3-(4-ethoxyphenyl)-1-propan-2-yl-4-propan-2-ylsulfanylpyrrole-2,5-dione
SMILESCCOc1ccc(C2=C(SC(C)C)C(=O)N(C(C)C)C2=O)cc1
InChIInChI=1S/C18H23NO3S/c1-6-22-14-9-7-13(8-10-14)15-16(23-12(4)5)18(21)19(11(2)3)17(15)20/h7-12H,6H2,1-5H3
InChIKeyYQBFWBPFQDZWIV-UHFFFAOYSA-N
MW333.45 g/mol
LogP3.72
Rot. Bonds6

About 3-(4-ethoxyphenyl)-1-propan-2-yl-4-propan-2-ylsulfanylpyrrole-2,5-dione

3-(4-ethoxyphenyl)-1-propan-2-yl-4-propan-2-ylsulfanylpyrrole-2,5-dione (PubChem CID 110547230) has the molecular formula C18H23NO3S and a molecular weight of 333.45 g/mol. Its IUPAC name is 3-(4-ethoxyphenyl)-1-propan-2-yl-4-propan-2-ylsulfanylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-ethoxyphenyl)-1-propan-2-yl-4-propan-2-ylsulfanylpyrrole-2,5-dione
PubChem CID110547230
Molecular FormulaC18H23NO3S
Molecular Weight333.45 g/mol
Exact Mass333.14
IUPAC Name3-(4-ethoxyphenyl)-1-propan-2-yl-4-propan-2-ylsulfanylpyrrole-2,5-dione
SMILESCCOc1ccc(C2=C(SC(C)C)C(=O)N(C(C)C)C2=O)cc1
InChIInChI=1S/C18H23NO3S/c1-6-22-14-9-7-13(8-10-14)15-16(23-12(4)5)18(21)19(11(2)3)17(15)20/h7-12H,6H2,1-5H3
InChIKeyYQBFWBPFQDZWIV-UHFFFAOYSA-N
XLogP3.72
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.45
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-3-(4-ethoxyphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110546566
1-benzyl-3-(4-ethoxyphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110546496
4-[3-(4-ethoxyphenyl)-2,5-dioxo-4-propan-2-ylsulfanylpyrrol-1-yl]benzonitrile
CID 110548003
3-(4-ethoxyphenyl)-1-(3-methylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110547728
1-methyl-3-[4-(2-methylpropoxy)phenyl]-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110551306
1-(3,5-dimethylphenyl)-3-propan-2-ylsulfanyl-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577273
3-(4-ethoxyphenyl)-4-(4-fluoroanilino)-1-propan-2-ylpyrrole-2,5-dione
CID 110588082
3-(4-chlorophenyl)sulfanyl-4-[4-(2-methylpropoxy)phenyl]-1-propan-2-ylpyrrole-2,5-dione
CID 110551619
1-(4-chlorophenyl)-3-propan-2-ylsulfanyl-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577522
3-hydroxy-1-propan-2-yl-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110582408
1-[(4-methylphenyl)methyl]-3-[4-(2-methylpropoxy)phenyl]-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110551006
3-(3,4-dimethylphenyl)-4-(4-ethoxyanilino)-1-propan-2-ylpyrrole-2,5-dione
CID 110589239

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxyphenyl)-1-propan-2-yl-4-propan-2-ylsulfanylpyrrole-2,5-dione?
The IUPAC name of 3-(4-ethoxyphenyl)-1-propan-2-yl-4-propan-2-ylsulfanylpyrrole-2,5-dione (CID 110547230) is 3-(4-ethoxyphenyl)-1-propan-2-yl-4-propan-2-ylsulfanylpyrrole-2,5-dione.
What is the SMILES notation for 3-(4-ethoxyphenyl)-1-propan-2-yl-4-propan-2-ylsulfanylpyrrole-2,5-dione?
The canonical SMILES for 3-(4-ethoxyphenyl)-1-propan-2-yl-4-propan-2-ylsulfanylpyrrole-2,5-dione is CCOc1ccc(C2=C(SC(C)C)C(=O)N(C(C)C)C2=O)cc1.
What is the InChIKey of 3-(4-ethoxyphenyl)-1-propan-2-yl-4-propan-2-ylsulfanylpyrrole-2,5-dione?
The InChIKey is YQBFWBPFQDZWIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3S/c1-6-22-14-9-7-13(8-10-14)15-16(23-12(4)5)18(21)19(11(2)3)17(15)20/h7-12H,6H2,1-5H3.
What are the key properties of 3-(4-ethoxyphenyl)-1-propan-2-yl-4-propan-2-ylsulfanylpyrrole-2,5-dione?
3-(4-ethoxyphenyl)-1-propan-2-yl-4-propan-2-ylsulfanylpyrrole-2,5-dione has a molecular weight of 333.45 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxyphenyl)-1-propan-2-yl-4-propan-2-ylsulfanylpyrrole-2,5-dione is sourced from PubChem (CID 110547230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).