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

C19H19NO6S — CID 110563919

IUPAC3-(3,4-dimethoxyphenyl)-1-(furan-2-ylmethyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
SMILESCOc1ccc(C2=C(SCCO)C(=O)N(Cc3ccco3)C2=O)cc1OC
InChIInChI=1S/C19H19NO6S/c1-24-14-6-5-12(10-15(14)25-2)16-17(27-9-7-21)19(23)20(18(16)22)11-13-4-3-8-26-13/h3-6,8,10,21H,7,9,11H2,1-2H3
InChIKeyJVHCIYOFPHLDRP-UHFFFAOYSA-N
MW389.43 g/mol
LogP2.30
Rot. Bonds8

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

3-(3,4-dimethoxyphenyl)-1-(furan-2-ylmethyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione (PubChem CID 110563919) has the molecular formula C19H19NO6S and a molecular weight of 389.43 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-1-(furan-2-ylmethyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-1-(furan-2-ylmethyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
PubChem CID110563919
Molecular FormulaC19H19NO6S
Molecular Weight389.43 g/mol
Exact Mass389.09
IUPAC Name3-(3,4-dimethoxyphenyl)-1-(furan-2-ylmethyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
SMILESCOc1ccc(C2=C(SCCO)C(=O)N(Cc3ccco3)C2=O)cc1OC
InChIInChI=1S/C19H19NO6S/c1-24-14-6-5-12(10-15(14)25-2)16-17(27-9-7-21)19(23)20(18(16)22)11-13-4-3-8-26-13/h3-6,8,10,21H,7,9,11H2,1-2H3
InChIKeyJVHCIYOFPHLDRP-UHFFFAOYSA-N
XLogP2.30
TPSA89.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(furan-2-ylmethyl)-3-(2-hydroxyethylsulfanyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110572160
3-chloro-4-(3,4-dimethoxyphenyl)-1-(furan-2-ylmethyl)pyrrole-2,5-dione
CID 110583680
3-(3,4-dimethoxyphenyl)-4-(2-hydroxyethylsulfanyl)-1-(2-methylpropyl)pyrrole-2,5-dione
CID 110564470
3-(3,4-dimethoxyphenyl)-1-[(2-fluorophenyl)methyl]-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione
CID 110564436
3-(3,4-dimethoxyphenyl)-4-(2-hydroxyethylsulfanyl)-1-(3-methoxypropyl)pyrrole-2,5-dione
CID 110564369
3-(3,4-dimethoxyphenyl)-4-(4-fluoroanilino)-1-(furan-2-ylmethyl)pyrrole-2,5-dione
CID 110596812
3-(3,4-dimethoxyphenyl)-4-(2-hydroxyethylsulfanyl)-1-(3-methoxyphenyl)pyrrole-2,5-dione
CID 110563806
1-(2,5-difluorophenyl)-3-(3,4-dimethoxyphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione
CID 110565157
3-ethylsulfanyl-1-(furan-2-ylmethyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110565616
3-(3,4-dimethoxyphenyl)-1-(2,3-dimethylphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione
CID 110564864
3-(4-chlorophenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
CID 110569231
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(furan-2-ylmethylsulfanyl)-4-phenylpyrrole-2,5-dione
CID 110558892

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-1-(furan-2-ylmethyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-1-(furan-2-ylmethyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione (CID 110563919) is 3-(3,4-dimethoxyphenyl)-1-(furan-2-ylmethyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-1-(furan-2-ylmethyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-1-(furan-2-ylmethyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione is COc1ccc(C2=C(SCCO)C(=O)N(Cc3ccco3)C2=O)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-1-(furan-2-ylmethyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione?
The InChIKey is JVHCIYOFPHLDRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO6S/c1-24-14-6-5-12(10-15(14)25-2)16-17(27-9-7-21)19(23)20(18(16)22)11-13-4-3-8-26-13/h3-6,8,10,21H,7,9,11H2,1-2H3.
What are the key properties of 3-(3,4-dimethoxyphenyl)-1-(furan-2-ylmethyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione?
3-(3,4-dimethoxyphenyl)-1-(furan-2-ylmethyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione has a molecular weight of 389.43 g/mol, XLogP of 2.30, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-1-(furan-2-ylmethyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione is sourced from PubChem (CID 110563919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).