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

C25H23NO3S — CID 110550120

IUPAC1-(2,3-dimethylphenyl)-3-(3,4-dimethylphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione
SMILESCc1ccc(C2=C(SCc3ccco3)C(=O)N(c3cccc(C)c3C)C2=O)cc1C
InChIInChI=1S/C25H23NO3S/c1-15-10-11-19(13-17(15)3)22-23(30-14-20-8-6-12-29-20)25(28)26(24(22)27)21-9-5-7-16(2)18(21)4/h5-13H,14H2,1-4H3
InChIKeyUEDQZIJUUYSMIZ-UHFFFAOYSA-N
MW417.53 g/mol
LogP5.73
Rot. Bonds5

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

1-(2,3-dimethylphenyl)-3-(3,4-dimethylphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione (PubChem CID 110550120) has the molecular formula C25H23NO3S and a molecular weight of 417.53 g/mol. Its IUPAC name is 1-(2,3-dimethylphenyl)-3-(3,4-dimethylphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(2,3-dimethylphenyl)-3-(3,4-dimethylphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione
PubChem CID110550120
Molecular FormulaC25H23NO3S
Molecular Weight417.53 g/mol
Exact Mass417.14
IUPAC Name1-(2,3-dimethylphenyl)-3-(3,4-dimethylphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione
SMILESCc1ccc(C2=C(SCc3ccco3)C(=O)N(c3cccc(C)c3C)C2=O)cc1C
InChIInChI=1S/C25H23NO3S/c1-15-10-11-19(13-17(15)3)22-23(30-14-20-8-6-12-29-20)25(28)26(24(22)27)21-9-5-7-16(2)18(21)4/h5-13H,14H2,1-4H3
InChIKeyUEDQZIJUUYSMIZ-UHFFFAOYSA-N
XLogP5.73
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.53
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-dimethoxyphenyl)-1-(2,3-dimethylphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione
CID 110564864
N-[4-[1-(2,3-dimethylphenyl)-4-(furan-2-ylmethylsulfanyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110563432
1-(2,5-dimethoxyphenyl)-3-(3,4-dimethylphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione
CID 110549982
1-(5-chloro-2-methylphenyl)-3-(furan-2-ylmethylsulfanyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110573584
1-(2,3-dichlorophenyl)-3-(furan-2-ylmethylsulfanyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110574841
1-(2,4-dimethylphenyl)-3-(4-fluorophenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione
CID 110545784
3-(3,4-dimethylphenyl)-4-ethylsulfanyl-1-(2-methylphenyl)pyrrole-2,5-dione
CID 110550773
1-cycloheptyl-3-(3,4-dimethylphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione
CID 110549109
3-benzylsulfanyl-4-(4-chlorophenyl)-1-(2,3-dimethylphenyl)pyrrole-2,5-dione
CID 110570761
1-(3-chloro-4-methylphenyl)-3-(furan-2-ylmethylsulfanyl)-4-phenylpyrrole-2,5-dione
CID 110561665
1-(3-fluorophenyl)-3-(furan-2-ylmethylsulfanyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110573302
1-(2-chlorophenyl)-3-(4-fluorophenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione
CID 110546054

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylphenyl)-3-(3,4-dimethylphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione?
The IUPAC name of 1-(2,3-dimethylphenyl)-3-(3,4-dimethylphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione (CID 110550120) is 1-(2,3-dimethylphenyl)-3-(3,4-dimethylphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(2,3-dimethylphenyl)-3-(3,4-dimethylphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione?
The canonical SMILES for 1-(2,3-dimethylphenyl)-3-(3,4-dimethylphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione is Cc1ccc(C2=C(SCc3ccco3)C(=O)N(c3cccc(C)c3C)C2=O)cc1C.
What is the InChIKey of 1-(2,3-dimethylphenyl)-3-(3,4-dimethylphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione?
The InChIKey is UEDQZIJUUYSMIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO3S/c1-15-10-11-19(13-17(15)3)22-23(30-14-20-8-6-12-29-20)25(28)26(24(22)27)21-9-5-7-16(2)18(21)4/h5-13H,14H2,1-4H3.
What are the key properties of 1-(2,3-dimethylphenyl)-3-(3,4-dimethylphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione?
1-(2,3-dimethylphenyl)-3-(3,4-dimethylphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione has a molecular weight of 417.53 g/mol, XLogP of 5.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylphenyl)-3-(3,4-dimethylphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione is sourced from PubChem (CID 110550120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).