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

C18H23NO6S — CID 110564369

IUPAC3-(3,4-dimethoxyphenyl)-4-(2-hydroxyethylsulfanyl)-1-(3-methoxypropyl)pyrrole-2,5-dione
SMILESCOCCCN1C(=O)C(SCCO)=C(c2ccc(OC)c(OC)c2)C1=O
InChIInChI=1S/C18H23NO6S/c1-23-9-4-7-19-17(21)15(16(18(19)22)26-10-8-20)12-5-6-13(24-2)14(11-12)25-3/h5-6,11,20H,4,7-10H2,1-3H3
InChIKeyTXCFUEJTNSNEOO-UHFFFAOYSA-N
MW381.45 g/mol
LogP1.55
Rot. Bonds10

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

3-(3,4-dimethoxyphenyl)-4-(2-hydroxyethylsulfanyl)-1-(3-methoxypropyl)pyrrole-2,5-dione (PubChem CID 110564369) has the molecular formula C18H23NO6S and a molecular weight of 381.45 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-4-(2-hydroxyethylsulfanyl)-1-(3-methoxypropyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-4-(2-hydroxyethylsulfanyl)-1-(3-methoxypropyl)pyrrole-2,5-dione
PubChem CID110564369
Molecular FormulaC18H23NO6S
Molecular Weight381.45 g/mol
Exact Mass381.12
IUPAC Name3-(3,4-dimethoxyphenyl)-4-(2-hydroxyethylsulfanyl)-1-(3-methoxypropyl)pyrrole-2,5-dione
SMILESCOCCCN1C(=O)C(SCCO)=C(c2ccc(OC)c(OC)c2)C1=O
InChIInChI=1S/C18H23NO6S/c1-23-9-4-7-19-17(21)15(16(18(19)22)26-10-8-20)12-5-6-13(24-2)14(11-12)25-3/h5-6,11,20H,4,7-10H2,1-3H3
InChIKeyTXCFUEJTNSNEOO-UHFFFAOYSA-N
XLogP1.55
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)-1-(3-methoxypropyl)pyrrole-2,5-dione
CID 110549177
3-(3,4-dimethoxyphenyl)-4-(2-hydroxyethylsulfanyl)-1-(2-methylpropyl)pyrrole-2,5-dione
CID 110564470
3-(3,4-dimethoxyphenyl)-1-(3-methoxypropyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110564363
3-(3,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
CID 110549207
3-(4-chlorophenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
CID 110569231
3-(3,4-dimethoxyphenyl)-1-(furan-2-ylmethyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
CID 110563919
3-(3,4-dimethoxyphenyl)-4-(2-hydroxyethylsulfanyl)-1-(3-methoxyphenyl)pyrrole-2,5-dione
CID 110563806
3-(2-hydroxyethylsulfanyl)-4-(4-methoxyphenyl)-1-pentylpyrrole-2,5-dione
CID 110556227
3-(3,4-dimethoxyphenyl)-1-hexyl-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110564495
3-(3,4-dimethoxyphenyl)-4-(3,5-dimethylpiperidin-1-yl)-1-(3-methoxypropyl)pyrrole-2,5-dione
CID 110564343
3-ethylsulfanyl-1-(3-methoxypropyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110572748
3-(2-hydroxyethylsulfanyl)-4-(4-methoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione
CID 110556466

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-4-(2-hydroxyethylsulfanyl)-1-(3-methoxypropyl)pyrrole-2,5-dione?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-4-(2-hydroxyethylsulfanyl)-1-(3-methoxypropyl)pyrrole-2,5-dione (CID 110564369) is 3-(3,4-dimethoxyphenyl)-4-(2-hydroxyethylsulfanyl)-1-(3-methoxypropyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-4-(2-hydroxyethylsulfanyl)-1-(3-methoxypropyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-4-(2-hydroxyethylsulfanyl)-1-(3-methoxypropyl)pyrrole-2,5-dione is COCCCN1C(=O)C(SCCO)=C(c2ccc(OC)c(OC)c2)C1=O.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-4-(2-hydroxyethylsulfanyl)-1-(3-methoxypropyl)pyrrole-2,5-dione?
The InChIKey is TXCFUEJTNSNEOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO6S/c1-23-9-4-7-19-17(21)15(16(18(19)22)26-10-8-20)12-5-6-13(24-2)14(11-12)25-3/h5-6,11,20H,4,7-10H2,1-3H3.
What are the key properties of 3-(3,4-dimethoxyphenyl)-4-(2-hydroxyethylsulfanyl)-1-(3-methoxypropyl)pyrrole-2,5-dione?
3-(3,4-dimethoxyphenyl)-4-(2-hydroxyethylsulfanyl)-1-(3-methoxypropyl)pyrrole-2,5-dione has a molecular weight of 381.45 g/mol, XLogP of 1.55, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-4-(2-hydroxyethylsulfanyl)-1-(3-methoxypropyl)pyrrole-2,5-dione is sourced from PubChem (CID 110564369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).