3-(2-hydroxyethylsulfanyl)-1-(3-methylphenyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione

C23H25NO4S — CID 110551824

IUPAC3-(2-hydroxyethylsulfanyl)-1-(3-methylphenyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
SMILESCc1cccc(N2C(=O)C(SCCO)=C(c3ccc(OCC(C)C)cc3)C2=O)c1
InChIInChI=1S/C23H25NO4S/c1-15(2)14-28-19-9-7-17(8-10-19)20-21(29-12-11-25)23(27)24(22(20)26)18-6-4-5-16(3)13-18/h4-10,13,15,25H,11-12,14H2,1-3H3
InChIKeyIUKWAFASONPEDF-UHFFFAOYSA-N
MW411.52 g/mol
LogP4.04
Rot. Bonds8

About 3-(2-hydroxyethylsulfanyl)-1-(3-methylphenyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione

3-(2-hydroxyethylsulfanyl)-1-(3-methylphenyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione (PubChem CID 110551824) has the molecular formula C23H25NO4S and a molecular weight of 411.52 g/mol. Its IUPAC name is 3-(2-hydroxyethylsulfanyl)-1-(3-methylphenyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(2-hydroxyethylsulfanyl)-1-(3-methylphenyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
PubChem CID110551824
Molecular FormulaC23H25NO4S
Molecular Weight411.52 g/mol
Exact Mass411.15
IUPAC Name3-(2-hydroxyethylsulfanyl)-1-(3-methylphenyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
SMILESCc1cccc(N2C(=O)C(SCCO)=C(c3ccc(OCC(C)C)cc3)C2=O)c1
InChIInChI=1S/C23H25NO4S/c1-15(2)14-28-19-9-7-17(8-10-19)20-21(29-12-11-25)23(27)24(22(20)26)18-6-4-5-16(3)13-18/h4-10,13,15,25H,11-12,14H2,1-3H3
InChIKeyIUKWAFASONPEDF-UHFFFAOYSA-N
XLogP4.04
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.52
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chlorophenyl)-4-(2-hydroxyethylsulfanyl)-1-(3-methylphenyl)pyrrole-2,5-dione
CID 110570938
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-(4-ethoxyphenyl)-1-(3-methylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110547728
1-(3-chlorophenyl)-3-(2-hydroxyethylsulfanyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110557644
3-(3,5-dimethylanilino)-1-(3-methylphenyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110590261
1-(3-ethoxyphenyl)-3-(2-hydroxyethylsulfanyl)-4-phenylpyrrole-2,5-dione
CID 110558515
3-(2-hydroxyethylsulfanyl)-4-(4-methylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione
CID 110573499
3-(4-ethoxyphenyl)-4-(2-hydroxyethylsulfanyl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione
CID 110547978
3-(2,6-dimethylmorpholin-4-yl)-1-(3-methylphenyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110551810
3-(4-fluorophenyl)-4-(2-hydroxyethylsulfanyl)-1-[3-(trifluoromethoxy)phenyl]pyrrole-2,5-dione
CID 110542901
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-(3-methylphenyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione?
The IUPAC name of 3-(2-hydroxyethylsulfanyl)-1-(3-methylphenyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione (CID 110551824) is 3-(2-hydroxyethylsulfanyl)-1-(3-methylphenyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione.
What is the SMILES notation for 3-(2-hydroxyethylsulfanyl)-1-(3-methylphenyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione?
The canonical SMILES for 3-(2-hydroxyethylsulfanyl)-1-(3-methylphenyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione is Cc1cccc(N2C(=O)C(SCCO)=C(c3ccc(OCC(C)C)cc3)C2=O)c1.
What is the InChIKey of 3-(2-hydroxyethylsulfanyl)-1-(3-methylphenyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione?
The InChIKey is IUKWAFASONPEDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO4S/c1-15(2)14-28-19-9-7-17(8-10-19)20-21(29-12-11-25)23(27)24(22(20)26)18-6-4-5-16(3)13-18/h4-10,13,15,25H,11-12,14H2,1-3H3.
What are the key properties of 3-(2-hydroxyethylsulfanyl)-1-(3-methylphenyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione?
3-(2-hydroxyethylsulfanyl)-1-(3-methylphenyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione has a molecular weight of 411.52 g/mol, XLogP of 4.04, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxyethylsulfanyl)-1-(3-methylphenyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione is sourced from PubChem (CID 110551824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).