1-(1,3-benzodioxol-5-ylmethyl)-3-(2,4-dimethylphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione

C25H21NO5S — CID 110578203

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-(2,4-dimethylphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione
SMILESCc1ccc(C2=C(SCc3ccco3)C(=O)N(Cc3ccc4c(c3)OCO4)C2=O)c(C)c1
InChIInChI=1S/C25H21NO5S/c1-15-5-7-19(16(2)10-15)22-23(32-13-18-4-3-9-29-18)25(28)26(24(22)27)12-17-6-8-20-21(11-17)31-14-30-20/h3-11H,12-14H2,1-2H3
InChIKeyOQGHJSBDNUKVIO-UHFFFAOYSA-N
MW447.51 g/mol
LogP4.84
Rot. Bonds6

About 1-(1,3-benzodioxol-5-ylmethyl)-3-(2,4-dimethylphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione

1-(1,3-benzodioxol-5-ylmethyl)-3-(2,4-dimethylphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione (PubChem CID 110578203) has the molecular formula C25H21NO5S and a molecular weight of 447.51 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-(2,4-dimethylphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-(2,4-dimethylphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione
PubChem CID110578203
Molecular FormulaC25H21NO5S
Molecular Weight447.51 g/mol
Exact Mass447.11
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-(2,4-dimethylphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione
SMILESCc1ccc(C2=C(SCc3ccco3)C(=O)N(Cc3ccc4c(c3)OCO4)C2=O)c(C)c1
InChIInChI=1S/C25H21NO5S/c1-15-5-7-19(16(2)10-15)22-23(32-13-18-4-3-9-29-18)25(28)26(24(22)27)12-17-6-8-20-21(11-17)31-14-30-20/h3-11H,12-14H2,1-2H3
InChIKeyOQGHJSBDNUKVIO-UHFFFAOYSA-N
XLogP4.84
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-benzylsulfanyl-4-(2,4-dimethylphenyl)-1-(furan-2-ylmethyl)pyrrole-2,5-dione
CID 110578268
1-butyl-3-(2,4-dimethylphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione
CID 110578475
3-(2,4-dimethylphenyl)-4-ethylsulfanyl-1-(furan-2-ylmethyl)pyrrole-2,5-dione
CID 110578265
1-cyclohexyl-3-(2,4-dimethylphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione
CID 110578711
1-(1,3-benzodioxol-5-ylmethyl)-3-(2,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110578193
1-(1,3-benzodioxol-5-ylmethyl)-3-(2,3-dihydroindol-1-yl)-4-(2,4-dimethylphenyl)pyrrole-2,5-dione
CID 110578197
3-(2,4-dimethylphenyl)-4-(furan-2-ylmethylsulfanyl)-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione
CID 110579459
3-(2,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)-1-[(4-methylphenyl)methyl]pyrrole-2,5-dione
CID 110578184
3-(1,3-benzodioxol-5-ylamino)-4-(2,4-dimethylphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
CID 110578361
1-(1,3-benzodioxol-5-ylmethyl)-3-benzylsulfanyl-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110543412
3-(1,3-benzodioxol-5-ylamino)-4-(3,4-dimethylphenyl)-1-(furan-2-ylmethyl)pyrrole-2,5-dione
CID 110548628
1-[(3,4-dimethoxyphenyl)methyl]-3-(2,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
CID 110579225

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-(2,4-dimethylphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-(2,4-dimethylphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione (CID 110578203) is 1-(1,3-benzodioxol-5-ylmethyl)-3-(2,4-dimethylphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-(2,4-dimethylphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-(2,4-dimethylphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione is Cc1ccc(C2=C(SCc3ccco3)C(=O)N(Cc3ccc4c(c3)OCO4)C2=O)c(C)c1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-(2,4-dimethylphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione?
The InChIKey is OQGHJSBDNUKVIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO5S/c1-15-5-7-19(16(2)10-15)22-23(32-13-18-4-3-9-29-18)25(28)26(24(22)27)12-17-6-8-20-21(11-17)31-14-30-20/h3-11H,12-14H2,1-2H3.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-(2,4-dimethylphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione?
1-(1,3-benzodioxol-5-ylmethyl)-3-(2,4-dimethylphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione has a molecular weight of 447.51 g/mol, XLogP of 4.84, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-(2,4-dimethylphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione is sourced from PubChem (CID 110578203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).