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

C22H23NO5S — CID 110546097

IUPAC1-(3,5-dimethoxyphenyl)-3-(4-ethoxyphenyl)-4-ethylsulfanylpyrrole-2,5-dione
SMILESCCOc1ccc(C2=C(SCC)C(=O)N(c3cc(OC)cc(OC)c3)C2=O)cc1
InChIInChI=1S/C22H23NO5S/c1-5-28-16-9-7-14(8-10-16)19-20(29-6-2)22(25)23(21(19)24)15-11-17(26-3)13-18(12-15)27-4/h7-13H,5-6H2,1-4H3
InChIKeyZVNSNZUJHKWXRA-UHFFFAOYSA-N
MW413.50 g/mol
LogP4.14
Rot. Bonds8

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

1-(3,5-dimethoxyphenyl)-3-(4-ethoxyphenyl)-4-ethylsulfanylpyrrole-2,5-dione (PubChem CID 110546097) has the molecular formula C22H23NO5S and a molecular weight of 413.50 g/mol. Its IUPAC name is 1-(3,5-dimethoxyphenyl)-3-(4-ethoxyphenyl)-4-ethylsulfanylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-(3,5-dimethoxyphenyl)-3-(4-ethoxyphenyl)-4-ethylsulfanylpyrrole-2,5-dione
PubChem CID110546097
Molecular FormulaC22H23NO5S
Molecular Weight413.50 g/mol
Exact Mass413.13
IUPAC Name1-(3,5-dimethoxyphenyl)-3-(4-ethoxyphenyl)-4-ethylsulfanylpyrrole-2,5-dione
SMILESCCOc1ccc(C2=C(SCC)C(=O)N(c3cc(OC)cc(OC)c3)C2=O)cc1
InChIInChI=1S/C22H23NO5S/c1-5-28-16-9-7-14(8-10-16)19-20(29-6-2)22(25)23(21(19)24)15-11-17(26-3)13-18(12-15)27-4/h7-13H,5-6H2,1-4H3
InChIKeyZVNSNZUJHKWXRA-UHFFFAOYSA-N
XLogP4.14
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(3,5-dimethoxyphenyl)-3-ethylsulfanyl-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110555638
1,3-bis(4-ethoxyphenyl)-4-ethylsulfanylpyrrole-2,5-dione
CID 110547516
1-(3,4-dimethoxyphenyl)-3-(4-ethoxyphenyl)-4-ethylsulfanylpyrrole-2,5-dione
CID 110547802
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-ethoxyphenyl)-3-ethylsulfanyl-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110571660
1-(3-chlorophenyl)-3-ethylsulfanyl-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110557640
3-ethylsulfanyl-1-(4-methylphenyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577594
3-(4-chlorophenyl)-1-(3,5-dimethoxyphenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
CID 110569023
1-(4-ethylphenyl)-3-ethylsulfanyl-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577419
3-(3,4-dimethylphenyl)-4-ethylsulfanyl-1-(3-methoxyphenyl)pyrrole-2,5-dione
CID 110548219
1-(2,4-dimethoxyphenyl)-3-ethylsulfanyl-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110545361

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethoxyphenyl)-3-(4-ethoxyphenyl)-4-ethylsulfanylpyrrole-2,5-dione?
The IUPAC name of 1-(3,5-dimethoxyphenyl)-3-(4-ethoxyphenyl)-4-ethylsulfanylpyrrole-2,5-dione (CID 110546097) is 1-(3,5-dimethoxyphenyl)-3-(4-ethoxyphenyl)-4-ethylsulfanylpyrrole-2,5-dione.
What is the SMILES notation for 1-(3,5-dimethoxyphenyl)-3-(4-ethoxyphenyl)-4-ethylsulfanylpyrrole-2,5-dione?
The canonical SMILES for 1-(3,5-dimethoxyphenyl)-3-(4-ethoxyphenyl)-4-ethylsulfanylpyrrole-2,5-dione is CCOc1ccc(C2=C(SCC)C(=O)N(c3cc(OC)cc(OC)c3)C2=O)cc1.
What is the InChIKey of 1-(3,5-dimethoxyphenyl)-3-(4-ethoxyphenyl)-4-ethylsulfanylpyrrole-2,5-dione?
The InChIKey is ZVNSNZUJHKWXRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO5S/c1-5-28-16-9-7-14(8-10-16)19-20(29-6-2)22(25)23(21(19)24)15-11-17(26-3)13-18(12-15)27-4/h7-13H,5-6H2,1-4H3.
What are the key properties of 1-(3,5-dimethoxyphenyl)-3-(4-ethoxyphenyl)-4-ethylsulfanylpyrrole-2,5-dione?
1-(3,5-dimethoxyphenyl)-3-(4-ethoxyphenyl)-4-ethylsulfanylpyrrole-2,5-dione has a molecular weight of 413.50 g/mol, XLogP of 4.14, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethoxyphenyl)-3-(4-ethoxyphenyl)-4-ethylsulfanylpyrrole-2,5-dione is sourced from PubChem (CID 110546097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).