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

C25H23NO5S — CID 110564864

IUPAC3-(3,4-dimethoxyphenyl)-1-(2,3-dimethylphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione
SMILESCOc1ccc(C2=C(SCc3ccco3)C(=O)N(c3cccc(C)c3C)C2=O)cc1OC
InChIInChI=1S/C25H23NO5S/c1-15-7-5-9-19(16(15)2)26-24(27)22(17-10-11-20(29-3)21(13-17)30-4)23(25(26)28)32-14-18-8-6-12-31-18/h5-13H,14H2,1-4H3
InChIKeyQFDDHSIJZGPINZ-UHFFFAOYSA-N
MW449.53 g/mol
LogP5.13
Rot. Bonds7

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

3-(3,4-dimethoxyphenyl)-1-(2,3-dimethylphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione (PubChem CID 110564864) has the molecular formula C25H23NO5S and a molecular weight of 449.53 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-1-(2,3-dimethylphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-1-(2,3-dimethylphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione
PubChem CID110564864
Molecular FormulaC25H23NO5S
Molecular Weight449.53 g/mol
Exact Mass449.13
IUPAC Name3-(3,4-dimethoxyphenyl)-1-(2,3-dimethylphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione
SMILESCOc1ccc(C2=C(SCc3ccco3)C(=O)N(c3cccc(C)c3C)C2=O)cc1OC
InChIInChI=1S/C25H23NO5S/c1-15-7-5-9-19(16(15)2)26-24(27)22(17-10-11-20(29-3)21(13-17)30-4)23(25(26)28)32-14-18-8-6-12-31-18/h5-13H,14H2,1-4H3
InChIKeyQFDDHSIJZGPINZ-UHFFFAOYSA-N
XLogP5.13
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.53
LogP ≤ 55.13
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

1-(2,3-dimethylphenyl)-3-(3,4-dimethylphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione
CID 110550120
1-(2,5-difluorophenyl)-3-(3,4-dimethoxyphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione
CID 110565157
1-(2,5-dimethoxyphenyl)-3-(3,4-dimethylphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione
CID 110549982
N-[4-[1-(2,3-dimethylphenyl)-4-(furan-2-ylmethylsulfanyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110563432
3-(3,4-dimethoxyphenyl)-1-(2,3-dimethylphenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110564861
3-(3,4-dimethoxyphenyl)-1-[(2-fluorophenyl)methyl]-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione
CID 110564436
3-(furan-2-ylmethylsulfanyl)-1-(2-methoxyphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542587
1-(2,3-dichlorophenyl)-3-(furan-2-ylmethylsulfanyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110574841
N-[4-[4-(furan-2-ylmethylsulfanyl)-1-(2-methoxyphenyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110563585
1-(3-chloro-4-methoxyphenyl)-3-(furan-2-ylmethylsulfanyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110557209
1-(2-ethoxyphenyl)-3-(furan-2-ylmethylsulfanyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110557191
1-(5-chloro-2-methylphenyl)-3-(furan-2-ylmethylsulfanyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110573584

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-1-(2,3-dimethylphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-1-(2,3-dimethylphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione (CID 110564864) is 3-(3,4-dimethoxyphenyl)-1-(2,3-dimethylphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-1-(2,3-dimethylphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-1-(2,3-dimethylphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione is COc1ccc(C2=C(SCc3ccco3)C(=O)N(c3cccc(C)c3C)C2=O)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-1-(2,3-dimethylphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione?
The InChIKey is QFDDHSIJZGPINZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO5S/c1-15-7-5-9-19(16(15)2)26-24(27)22(17-10-11-20(29-3)21(13-17)30-4)23(25(26)28)32-14-18-8-6-12-31-18/h5-13H,14H2,1-4H3.
What are the key properties of 3-(3,4-dimethoxyphenyl)-1-(2,3-dimethylphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione?
3-(3,4-dimethoxyphenyl)-1-(2,3-dimethylphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione has a molecular weight of 449.53 g/mol, XLogP of 5.13, 7 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-(2,3-dimethylphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione is sourced from PubChem (CID 110564864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).