3-(2-hydroxyethylsulfanyl)-1-(2-methoxy-5-methylphenyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione

C23H25NO5S — CID 110576141

IUPAC3-(2-hydroxyethylsulfanyl)-1-(2-methoxy-5-methylphenyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
SMILESCOc1ccc(C)cc1N1C(=O)C(SCCO)=C(c2ccc(OC(C)C)cc2)C1=O
InChIInChI=1S/C23H25NO5S/c1-14(2)29-17-8-6-16(7-9-17)20-21(30-12-11-25)23(27)24(22(20)26)18-13-15(3)5-10-19(18)28-4/h5-10,13-14,25H,11-12H2,1-4H3
InChIKeyCHDIPHSOICANPM-UHFFFAOYSA-N
MW427.52 g/mol
LogP3.80
Rot. Bonds8

About 3-(2-hydroxyethylsulfanyl)-1-(2-methoxy-5-methylphenyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione

3-(2-hydroxyethylsulfanyl)-1-(2-methoxy-5-methylphenyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione (PubChem CID 110576141) has the molecular formula C23H25NO5S and a molecular weight of 427.52 g/mol. Its IUPAC name is 3-(2-hydroxyethylsulfanyl)-1-(2-methoxy-5-methylphenyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(2-hydroxyethylsulfanyl)-1-(2-methoxy-5-methylphenyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
PubChem CID110576141
Molecular FormulaC23H25NO5S
Molecular Weight427.52 g/mol
Exact Mass427.15
IUPAC Name3-(2-hydroxyethylsulfanyl)-1-(2-methoxy-5-methylphenyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
SMILESCOc1ccc(C)cc1N1C(=O)C(SCCO)=C(c2ccc(OC(C)C)cc2)C1=O
InChIInChI=1S/C23H25NO5S/c1-14(2)29-17-8-6-16(7-9-17)20-21(30-12-11-25)23(27)24(22(20)26)18-13-15(3)5-10-19(18)28-4/h5-10,13-14,25H,11-12H2,1-4H3
InChIKeyCHDIPHSOICANPM-UHFFFAOYSA-N
XLogP3.80
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.52
LogP ≤ 53.80
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

1-(2,5-dimethylphenyl)-3-ethylsulfanyl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110575943
1-(5-chloro-2-methylphenyl)-3-(2-hydroxyethylsulfanyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110575853
1-(2-methoxy-5-methylphenyl)-3-propan-2-ylsulfanyl-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577648
1-ethyl-3-(2-hydroxyethylsulfanyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110575229
1-(2,5-dimethylphenyl)-3-(4-propan-2-yloxyphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110575944
3-(2-hydroxyethylsulfanyl)-4-(4-methoxyphenyl)-1-(2-methylphenyl)pyrrole-2,5-dione
CID 110558134
3-benzylsulfanyl-1-(2,5-dimethoxyphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110573679
3-ethylsulfanyl-1-(2-methoxy-5-methylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542640
3-(3,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)-1-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110549933
3-(2-hydroxyethylsulfanyl)-1-(3-methoxyphenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110555671
3-ethylsulfanyl-1-(3-methylphenyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110576058
3-(3,4-dimethoxyphenyl)-4-(2-hydroxyethylsulfanyl)-1-(3-methoxyphenyl)pyrrole-2,5-dione
CID 110563806

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxyethylsulfanyl)-1-(2-methoxy-5-methylphenyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(2-hydroxyethylsulfanyl)-1-(2-methoxy-5-methylphenyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione (CID 110576141) is 3-(2-hydroxyethylsulfanyl)-1-(2-methoxy-5-methylphenyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(2-hydroxyethylsulfanyl)-1-(2-methoxy-5-methylphenyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(2-hydroxyethylsulfanyl)-1-(2-methoxy-5-methylphenyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione is COc1ccc(C)cc1N1C(=O)C(SCCO)=C(c2ccc(OC(C)C)cc2)C1=O.
What is the InChIKey of 3-(2-hydroxyethylsulfanyl)-1-(2-methoxy-5-methylphenyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione?
The InChIKey is CHDIPHSOICANPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO5S/c1-14(2)29-17-8-6-16(7-9-17)20-21(30-12-11-25)23(27)24(22(20)26)18-13-15(3)5-10-19(18)28-4/h5-10,13-14,25H,11-12H2,1-4H3.
What are the key properties of 3-(2-hydroxyethylsulfanyl)-1-(2-methoxy-5-methylphenyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione?
3-(2-hydroxyethylsulfanyl)-1-(2-methoxy-5-methylphenyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione has a molecular weight of 427.52 g/mol, XLogP of 3.80, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxyethylsulfanyl)-1-(2-methoxy-5-methylphenyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110576141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).