1,3-bis(4-ethoxyphenyl)-4-ethylsulfanylpyrrole-2,5-dione

C22H23NO4S — CID 110547516

IUPAC1,3-bis(4-ethoxyphenyl)-4-ethylsulfanylpyrrole-2,5-dione
SMILESCCOc1ccc(C2=C(SCC)C(=O)N(c3ccc(OCC)cc3)C2=O)cc1
InChIInChI=1S/C22H23NO4S/c1-4-26-17-11-7-15(8-12-17)19-20(28-6-3)22(25)23(21(19)24)16-9-13-18(14-10-16)27-5-2/h7-14H,4-6H2,1-3H3
InChIKeyUJJMSDODHAYAGD-UHFFFAOYSA-N
MW397.50 g/mol
LogP4.52
Rot. Bonds8

About 1,3-bis(4-ethoxyphenyl)-4-ethylsulfanylpyrrole-2,5-dione

1,3-bis(4-ethoxyphenyl)-4-ethylsulfanylpyrrole-2,5-dione (PubChem CID 110547516) has the molecular formula C22H23NO4S and a molecular weight of 397.50 g/mol. Its IUPAC name is 1,3-bis(4-ethoxyphenyl)-4-ethylsulfanylpyrrole-2,5-dione.

Molecular Properties

Compound Name1,3-bis(4-ethoxyphenyl)-4-ethylsulfanylpyrrole-2,5-dione
PubChem CID110547516
Molecular FormulaC22H23NO4S
Molecular Weight397.50 g/mol
Exact Mass397.13
IUPAC Name1,3-bis(4-ethoxyphenyl)-4-ethylsulfanylpyrrole-2,5-dione
SMILESCCOc1ccc(C2=C(SCC)C(=O)N(c3ccc(OCC)cc3)C2=O)cc1
InChIInChI=1S/C22H23NO4S/c1-4-26-17-11-7-15(8-12-17)19-20(28-6-3)22(25)23(21(19)24)16-9-13-18(14-10-16)27-5-2/h7-14H,4-6H2,1-3H3
InChIKeyUJJMSDODHAYAGD-UHFFFAOYSA-N
XLogP4.52
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 54.52
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

1-(4-ethoxyphenyl)-3-ethylsulfanyl-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110573739
1-(4-ethoxyphenyl)-3-ethylsulfanyl-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577432
1-(3,5-dimethoxyphenyl)-3-(4-ethoxyphenyl)-4-ethylsulfanylpyrrole-2,5-dione
CID 110546097
1-(3,4-dimethoxyphenyl)-3-(4-ethoxyphenyl)-4-ethylsulfanylpyrrole-2,5-dione
CID 110547802
3-ethylsulfanyl-1-(4-methylphenyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577594
1-(4-ethylphenyl)-3-ethylsulfanyl-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577419
1-(3-ethoxyphenyl)-3-ethylsulfanyl-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110571660
4-[3-ethylsulfanyl-2,5-dioxo-4-(4-propoxyphenyl)pyrrol-1-yl]benzonitrile
CID 110577700
3-(4-ethoxyphenyl)-4-(2-hydroxyethylsulfanyl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione
CID 110547978
4-[3-(4-ethoxyphenyl)-4-(2-hydroxyethylsulfanyl)-2,5-dioxopyrrol-1-yl]benzonitrile
CID 110548006
3-benzylsulfanyl-4-(4-chlorophenyl)-1-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110570683
1-(3,5-dimethoxyphenyl)-3-ethylsulfanyl-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110555638

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(4-ethoxyphenyl)-4-ethylsulfanylpyrrole-2,5-dione?
The IUPAC name of 1,3-bis(4-ethoxyphenyl)-4-ethylsulfanylpyrrole-2,5-dione (CID 110547516) is 1,3-bis(4-ethoxyphenyl)-4-ethylsulfanylpyrrole-2,5-dione.
What is the SMILES notation for 1,3-bis(4-ethoxyphenyl)-4-ethylsulfanylpyrrole-2,5-dione?
The canonical SMILES for 1,3-bis(4-ethoxyphenyl)-4-ethylsulfanylpyrrole-2,5-dione is CCOc1ccc(C2=C(SCC)C(=O)N(c3ccc(OCC)cc3)C2=O)cc1.
What is the InChIKey of 1,3-bis(4-ethoxyphenyl)-4-ethylsulfanylpyrrole-2,5-dione?
The InChIKey is UJJMSDODHAYAGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO4S/c1-4-26-17-11-7-15(8-12-17)19-20(28-6-3)22(25)23(21(19)24)16-9-13-18(14-10-16)27-5-2/h7-14H,4-6H2,1-3H3.
What are the key properties of 1,3-bis(4-ethoxyphenyl)-4-ethylsulfanylpyrrole-2,5-dione?
1,3-bis(4-ethoxyphenyl)-4-ethylsulfanylpyrrole-2,5-dione has a molecular weight of 397.50 g/mol, XLogP of 4.52, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(4-ethoxyphenyl)-4-ethylsulfanylpyrrole-2,5-dione is sourced from PubChem (CID 110547516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).