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

C20H19NO5S — CID 110555671

IUPAC3-(2-hydroxyethylsulfanyl)-1-(3-methoxyphenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
SMILESCOc1ccc(C2=C(SCCO)C(=O)N(c3cccc(OC)c3)C2=O)cc1
InChIInChI=1S/C20H19NO5S/c1-25-15-8-6-13(7-9-15)17-18(27-11-10-22)20(24)21(19(17)23)14-4-3-5-16(12-14)26-2/h3-9,12,22H,10-11H2,1-2H3
InChIKeyMGVPMPNHIKBQQH-UHFFFAOYSA-N
MW385.44 g/mol
LogP2.71
Rot. Bonds7

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

3-(2-hydroxyethylsulfanyl)-1-(3-methoxyphenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione (PubChem CID 110555671) has the molecular formula C20H19NO5S and a molecular weight of 385.44 g/mol. Its IUPAC name is 3-(2-hydroxyethylsulfanyl)-1-(3-methoxyphenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(2-hydroxyethylsulfanyl)-1-(3-methoxyphenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
PubChem CID110555671
Molecular FormulaC20H19NO5S
Molecular Weight385.44 g/mol
Exact Mass385.10
IUPAC Name3-(2-hydroxyethylsulfanyl)-1-(3-methoxyphenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
SMILESCOc1ccc(C2=C(SCCO)C(=O)N(c3cccc(OC)c3)C2=O)cc1
InChIInChI=1S/C20H19NO5S/c1-25-15-8-6-13(7-9-15)17-18(27-11-10-22)20(24)21(19(17)23)14-4-3-5-16(12-14)26-2/h3-9,12,22H,10-11H2,1-2H3
InChIKeyMGVPMPNHIKBQQH-UHFFFAOYSA-N
XLogP2.71
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 52.71
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-(3-chlorophenyl)-3-(2-hydroxyethylsulfanyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110557644
3-(3,4-dimethoxyphenyl)-4-(2-hydroxyethylsulfanyl)-1-(3-methoxyphenyl)pyrrole-2,5-dione
CID 110563806
3-(3,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)-1-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110549933
1-(3-ethoxyphenyl)-3-(2-hydroxyethylsulfanyl)-4-phenylpyrrole-2,5-dione
CID 110558515
3-(4-chlorophenyl)-1-(3,5-dimethoxyphenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
CID 110569023
3-(2-hydroxyethylsulfanyl)-4-(4-methoxyphenyl)-1-(2-methylphenyl)pyrrole-2,5-dione
CID 110558134
3-(4-fluorophenyl)-4-(2-hydroxyethylsulfanyl)-1-[3-(trifluoromethoxy)phenyl]pyrrole-2,5-dione
CID 110542901
1-(3-chlorophenyl)-3-ethylsulfanyl-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110557640
3-(2-hydroxyethylsulfanyl)-1-(3-methylphenyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110551824
1-(4-butylphenyl)-3-(2-hydroxyethylsulfanyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110557456
3-(4-chlorophenyl)-4-(2-hydroxyethylsulfanyl)-1-(3-methylphenyl)pyrrole-2,5-dione
CID 110570938
3-(2-hydroxyethylsulfanyl)-4-(4-methylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione
CID 110573499

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxyethylsulfanyl)-1-(3-methoxyphenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(2-hydroxyethylsulfanyl)-1-(3-methoxyphenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione (CID 110555671) is 3-(2-hydroxyethylsulfanyl)-1-(3-methoxyphenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(2-hydroxyethylsulfanyl)-1-(3-methoxyphenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(2-hydroxyethylsulfanyl)-1-(3-methoxyphenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione is COc1ccc(C2=C(SCCO)C(=O)N(c3cccc(OC)c3)C2=O)cc1.
What is the InChIKey of 3-(2-hydroxyethylsulfanyl)-1-(3-methoxyphenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione?
The InChIKey is MGVPMPNHIKBQQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO5S/c1-25-15-8-6-13(7-9-15)17-18(27-11-10-22)20(24)21(19(17)23)14-4-3-5-16(12-14)26-2/h3-9,12,22H,10-11H2,1-2H3.
What are the key properties of 3-(2-hydroxyethylsulfanyl)-1-(3-methoxyphenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione?
3-(2-hydroxyethylsulfanyl)-1-(3-methoxyphenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione has a molecular weight of 385.44 g/mol, XLogP of 2.71, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxyethylsulfanyl)-1-(3-methoxyphenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110555671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).