3-(2-hydroxyethylsulfanyl)-4-(4-methoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione

C18H23NO5S — CID 110556466

IUPAC3-(2-hydroxyethylsulfanyl)-4-(4-methoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione
SMILESCOc1ccc(C2=C(SCCO)C(=O)N(CCOC(C)C)C2=O)cc1
InChIInChI=1S/C18H23NO5S/c1-12(2)24-10-8-19-17(21)15(16(18(19)22)25-11-9-20)13-4-6-14(23-3)7-5-13/h4-7,12,20H,8-11H2,1-3H3
InChIKeyBGDHDILLRSRTAS-UHFFFAOYSA-N
MW365.45 g/mol
LogP1.93
Rot. Bonds9

About 3-(2-hydroxyethylsulfanyl)-4-(4-methoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione

3-(2-hydroxyethylsulfanyl)-4-(4-methoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione (PubChem CID 110556466) has the molecular formula C18H23NO5S and a molecular weight of 365.45 g/mol. Its IUPAC name is 3-(2-hydroxyethylsulfanyl)-4-(4-methoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(2-hydroxyethylsulfanyl)-4-(4-methoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione
PubChem CID110556466
Molecular FormulaC18H23NO5S
Molecular Weight365.45 g/mol
Exact Mass365.13
IUPAC Name3-(2-hydroxyethylsulfanyl)-4-(4-methoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione
SMILESCOc1ccc(C2=C(SCCO)C(=O)N(CCOC(C)C)C2=O)cc1
InChIInChI=1S/C18H23NO5S/c1-12(2)24-10-8-19-17(21)15(16(18(19)22)25-11-9-20)13-4-6-14(23-3)7-5-13/h4-7,12,20H,8-11H2,1-3H3
InChIKeyBGDHDILLRSRTAS-UHFFFAOYSA-N
XLogP1.93
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.45
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(2-hydroxyethylsulfanyl)-1-[2-(4-methoxyphenoxy)ethyl]-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110572520
3-(2-hydroxyethylsulfanyl)-4-(4-methoxyphenyl)-1-pentylpyrrole-2,5-dione
CID 110556227
3-(3,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
CID 110549207
1-ethyl-3-(2-hydroxyethylsulfanyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110575229
3-(2-hydroxyethylsulfanyl)-4-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
CID 110556124
1-hexyl-3-(2-hydroxyethylsulfanyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577075
3-(2-hydroxyethylsulfanyl)-1-(3-methoxyphenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110555671
3-(4-ethoxyphenyl)-4-(2-hydroxyethylsulfanyl)-1-(2-methylpropyl)pyrrole-2,5-dione
CID 110547010
3-(3,4-dimethoxyphenyl)-4-(2-hydroxyethylsulfanyl)-1-(3-methoxypropyl)pyrrole-2,5-dione
CID 110564369
3-(2-hydroxyethylsulfanyl)-4-(4-methoxyphenyl)-1-(2-methylphenyl)pyrrole-2,5-dione
CID 110558134
1-(2-methoxyethyl)-3-(4-methoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110556427
3-(3,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)-1-(3-methoxypropyl)pyrrole-2,5-dione
CID 110549177

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxyethylsulfanyl)-4-(4-methoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione?
The IUPAC name of 3-(2-hydroxyethylsulfanyl)-4-(4-methoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione (CID 110556466) is 3-(2-hydroxyethylsulfanyl)-4-(4-methoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(2-hydroxyethylsulfanyl)-4-(4-methoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(2-hydroxyethylsulfanyl)-4-(4-methoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione is COc1ccc(C2=C(SCCO)C(=O)N(CCOC(C)C)C2=O)cc1.
What is the InChIKey of 3-(2-hydroxyethylsulfanyl)-4-(4-methoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione?
The InChIKey is BGDHDILLRSRTAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO5S/c1-12(2)24-10-8-19-17(21)15(16(18(19)22)25-11-9-20)13-4-6-14(23-3)7-5-13/h4-7,12,20H,8-11H2,1-3H3.
What are the key properties of 3-(2-hydroxyethylsulfanyl)-4-(4-methoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione?
3-(2-hydroxyethylsulfanyl)-4-(4-methoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione has a molecular weight of 365.45 g/mol, XLogP of 1.93, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxyethylsulfanyl)-4-(4-methoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione is sourced from PubChem (CID 110556466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).