3-(3,4-dimethoxyphenyl)-4-(2-hydroxyethylsulfanyl)-1-(2-methylpropyl)pyrrole-2,5-dione

C18H23NO5S — CID 110564470

IUPAC3-(3,4-dimethoxyphenyl)-4-(2-hydroxyethylsulfanyl)-1-(2-methylpropyl)pyrrole-2,5-dione
SMILESCOc1ccc(C2=C(SCCO)C(=O)N(CC(C)C)C2=O)cc1OC
InChIInChI=1S/C18H23NO5S/c1-11(2)10-19-17(21)15(16(18(19)22)25-8-7-20)12-5-6-13(23-3)14(9-12)24-4/h5-6,9,11,20H,7-8,10H2,1-4H3
InChIKeyZBFORUWLSTYINW-UHFFFAOYSA-N
MW365.45 g/mol
LogP2.17
Rot. Bonds8

About 3-(3,4-dimethoxyphenyl)-4-(2-hydroxyethylsulfanyl)-1-(2-methylpropyl)pyrrole-2,5-dione

3-(3,4-dimethoxyphenyl)-4-(2-hydroxyethylsulfanyl)-1-(2-methylpropyl)pyrrole-2,5-dione (PubChem CID 110564470) has the molecular formula C18H23NO5S and a molecular weight of 365.45 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-4-(2-hydroxyethylsulfanyl)-1-(2-methylpropyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-4-(2-hydroxyethylsulfanyl)-1-(2-methylpropyl)pyrrole-2,5-dione
PubChem CID110564470
Molecular FormulaC18H23NO5S
Molecular Weight365.45 g/mol
Exact Mass365.13
IUPAC Name3-(3,4-dimethoxyphenyl)-4-(2-hydroxyethylsulfanyl)-1-(2-methylpropyl)pyrrole-2,5-dione
SMILESCOc1ccc(C2=C(SCCO)C(=O)N(CC(C)C)C2=O)cc1OC
InChIInChI=1S/C18H23NO5S/c1-11(2)10-19-17(21)15(16(18(19)22)25-8-7-20)12-5-6-13(23-3)14(9-12)24-4/h5-6,9,11,20H,7-8,10H2,1-4H3
InChIKeyZBFORUWLSTYINW-UHFFFAOYSA-N
XLogP2.17
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.45
LogP ≤ 52.17
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-(3,4-dimethoxyphenyl)-4-(2-hydroxyethylsulfanyl)-1-(3-methoxypropyl)pyrrole-2,5-dione
CID 110564369
3-(3,4-dimethoxyphenyl)-1-(furan-2-ylmethyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
CID 110563919
3-(4-ethoxyphenyl)-4-(2-hydroxyethylsulfanyl)-1-(2-methylpropyl)pyrrole-2,5-dione
CID 110547010
3-(3,4-dimethoxyphenyl)-4-(2-hydroxyethylsulfanyl)-1-(3-methoxyphenyl)pyrrole-2,5-dione
CID 110563806
3-(4-chlorophenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
CID 110569231
3-(3,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)-1-(3-methoxypropyl)pyrrole-2,5-dione
CID 110549177
3-(3,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
CID 110549207
1-[(3,4-dimethoxyphenyl)methyl]-3-(2,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
CID 110579225
3-(3,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)-1-prop-2-enylpyrrole-2,5-dione
CID 110549425
3-(2,4-dichlorophenyl)-4-(2-hydroxyethylsulfanyl)-1-(2-methylpropyl)pyrrole-2,5-dione
CID 110568464
3-(3,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)-1-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110549933
3-(3,4-dimethoxyphenyl)-4-ethylsulfanyl-1-[(4-methoxyphenyl)methyl]pyrrole-2,5-dione
CID 110563867

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-4-(2-hydroxyethylsulfanyl)-1-(2-methylpropyl)pyrrole-2,5-dione?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-4-(2-hydroxyethylsulfanyl)-1-(2-methylpropyl)pyrrole-2,5-dione (CID 110564470) is 3-(3,4-dimethoxyphenyl)-4-(2-hydroxyethylsulfanyl)-1-(2-methylpropyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-4-(2-hydroxyethylsulfanyl)-1-(2-methylpropyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-4-(2-hydroxyethylsulfanyl)-1-(2-methylpropyl)pyrrole-2,5-dione is COc1ccc(C2=C(SCCO)C(=O)N(CC(C)C)C2=O)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-4-(2-hydroxyethylsulfanyl)-1-(2-methylpropyl)pyrrole-2,5-dione?
The InChIKey is ZBFORUWLSTYINW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO5S/c1-11(2)10-19-17(21)15(16(18(19)22)25-8-7-20)12-5-6-13(23-3)14(9-12)24-4/h5-6,9,11,20H,7-8,10H2,1-4H3.
What are the key properties of 3-(3,4-dimethoxyphenyl)-4-(2-hydroxyethylsulfanyl)-1-(2-methylpropyl)pyrrole-2,5-dione?
3-(3,4-dimethoxyphenyl)-4-(2-hydroxyethylsulfanyl)-1-(2-methylpropyl)pyrrole-2,5-dione has a molecular weight of 365.45 g/mol, XLogP of 2.17, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-4-(2-hydroxyethylsulfanyl)-1-(2-methylpropyl)pyrrole-2,5-dione is sourced from PubChem (CID 110564470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).