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

C22H23NO5S — CID 110564363

IUPAC3-(3,4-dimethoxyphenyl)-1-(3-methoxypropyl)-4-phenylsulfanylpyrrole-2,5-dione
SMILESCOCCCN1C(=O)C(Sc2ccccc2)=C(c2ccc(OC)c(OC)c2)C1=O
InChIInChI=1S/C22H23NO5S/c1-26-13-7-12-23-21(24)19(15-10-11-17(27-2)18(14-15)28-3)20(22(23)25)29-16-8-5-4-6-9-16/h4-6,8-11,14H,7,12-13H2,1-3H3
InChIKeyLNRPACBFFXILPO-UHFFFAOYSA-N
MW413.50 g/mol
LogP3.61
Rot. Bonds9

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

3-(3,4-dimethoxyphenyl)-1-(3-methoxypropyl)-4-phenylsulfanylpyrrole-2,5-dione (PubChem CID 110564363) has the molecular formula C22H23NO5S and a molecular weight of 413.50 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-1-(3-methoxypropyl)-4-phenylsulfanylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-1-(3-methoxypropyl)-4-phenylsulfanylpyrrole-2,5-dione
PubChem CID110564363
Molecular FormulaC22H23NO5S
Molecular Weight413.50 g/mol
Exact Mass413.13
IUPAC Name3-(3,4-dimethoxyphenyl)-1-(3-methoxypropyl)-4-phenylsulfanylpyrrole-2,5-dione
SMILESCOCCCN1C(=O)C(Sc2ccccc2)=C(c2ccc(OC)c(OC)c2)C1=O
InChIInChI=1S/C22H23NO5S/c1-26-13-7-12-23-21(24)19(15-10-11-17(27-2)18(14-15)28-3)20(22(23)25)29-16-8-5-4-6-9-16/h4-6,8-11,14H,7,12-13H2,1-3H3
InChIKeyLNRPACBFFXILPO-UHFFFAOYSA-N
XLogP3.61
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-dimethoxyphenyl)-4-(2-hydroxyethylsulfanyl)-1-(3-methoxypropyl)pyrrole-2,5-dione
CID 110564369
3-(3,4-dimethoxyphenyl)-4-phenylsulfanyl-1-prop-2-enylpyrrole-2,5-dione
CID 110564529
1-(2-methoxyethyl)-3-(4-methoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110556427
3-(4-chlorophenyl)sulfanyl-1-(3-methoxypropyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110572747
3-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110564712
3-(3,4-dimethylphenyl)-1-hexyl-4-phenylsulfanylpyrrole-2,5-dione
CID 110549362
1-butyl-3-(2-methoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110565822
1-(2-methoxyethyl)-3-(4-nitrophenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110541447
3-(3,4-dimethoxyphenyl)-1-(2,3-dimethylphenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110564861
3-(3,4-dimethoxyphenyl)-4-(3,5-dimethylpiperidin-1-yl)-1-(3-methoxypropyl)pyrrole-2,5-dione
CID 110564343
3-(4-chlorophenyl)sulfanyl-1-(2-methoxyethyl)-4-phenylpyrrole-2,5-dione
CID 110559547
3-(4-chlorophenyl)sulfanyl-4-(3,4-dimethoxyphenyl)-1-prop-2-enylpyrrole-2,5-dione
CID 110564530

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-1-(3-methoxypropyl)-4-phenylsulfanylpyrrole-2,5-dione?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-1-(3-methoxypropyl)-4-phenylsulfanylpyrrole-2,5-dione (CID 110564363) is 3-(3,4-dimethoxyphenyl)-1-(3-methoxypropyl)-4-phenylsulfanylpyrrole-2,5-dione.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-1-(3-methoxypropyl)-4-phenylsulfanylpyrrole-2,5-dione?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-1-(3-methoxypropyl)-4-phenylsulfanylpyrrole-2,5-dione is COCCCN1C(=O)C(Sc2ccccc2)=C(c2ccc(OC)c(OC)c2)C1=O.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-1-(3-methoxypropyl)-4-phenylsulfanylpyrrole-2,5-dione?
The InChIKey is LNRPACBFFXILPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO5S/c1-26-13-7-12-23-21(24)19(15-10-11-17(27-2)18(14-15)28-3)20(22(23)25)29-16-8-5-4-6-9-16/h4-6,8-11,14H,7,12-13H2,1-3H3.
What are the key properties of 3-(3,4-dimethoxyphenyl)-1-(3-methoxypropyl)-4-phenylsulfanylpyrrole-2,5-dione?
3-(3,4-dimethoxyphenyl)-1-(3-methoxypropyl)-4-phenylsulfanylpyrrole-2,5-dione has a molecular weight of 413.50 g/mol, XLogP of 3.61, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-1-(3-methoxypropyl)-4-phenylsulfanylpyrrole-2,5-dione is sourced from PubChem (CID 110564363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).