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

C22H16N2O6S — CID 110542587

IUPAC3-(furan-2-ylmethylsulfanyl)-1-(2-methoxyphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
SMILESCOc1ccccc1N1C(=O)C(SCc2ccco2)=C(c2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C22H16N2O6S/c1-29-18-7-3-2-6-17(18)23-21(25)19(14-8-10-15(11-9-14)24(27)28)20(22(23)26)31-13-16-5-4-12-30-16/h2-12H,13H2,1H3
InChIKeyJEDBUVKMMLIJIG-UHFFFAOYSA-N
MW436.45 g/mol
LogP4.41
Rot. Bonds7

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

3-(furan-2-ylmethylsulfanyl)-1-(2-methoxyphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione (PubChem CID 110542587) has the molecular formula C22H16N2O6S and a molecular weight of 436.45 g/mol. Its IUPAC name is 3-(furan-2-ylmethylsulfanyl)-1-(2-methoxyphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(furan-2-ylmethylsulfanyl)-1-(2-methoxyphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
PubChem CID110542587
Molecular FormulaC22H16N2O6S
Molecular Weight436.45 g/mol
Exact Mass436.07
IUPAC Name3-(furan-2-ylmethylsulfanyl)-1-(2-methoxyphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
SMILESCOc1ccccc1N1C(=O)C(SCc2ccco2)=C(c2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C22H16N2O6S/c1-29-18-7-3-2-6-17(18)23-21(25)19(14-8-10-15(11-9-14)24(27)28)20(22(23)26)31-13-16-5-4-12-30-16/h2-12H,13H2,1H3
InChIKeyJEDBUVKMMLIJIG-UHFFFAOYSA-N
XLogP4.41
TPSA102.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.45
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-[4-[4-(furan-2-ylmethylsulfanyl)-1-(2-methoxyphenyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110563585
3-(furan-2-ylmethylsulfanyl)-1-(4-methylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542559
1-(2-ethoxyphenyl)-3-(furan-2-ylmethylsulfanyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110557191
1-(4-fluorophenyl)-3-(furan-2-ylmethylsulfanyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542043
3-(furan-2-ylmethylsulfanyl)-1-(3-methylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542445
1-(2,5-dimethoxyphenyl)-3-(3,4-dimethylphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione
CID 110549982
1-butyl-3-(furan-2-ylmethylsulfanyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541297
1-(2-chlorophenyl)-3-(4-fluorophenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione
CID 110546054
3-(3,4-dimethoxyphenyl)-1-(2,3-dimethylphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione
CID 110564864
1-(2,5-difluorophenyl)-3-(3,4-dimethoxyphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione
CID 110565157
3-ethylsulfanyl-1-(2-methoxy-5-methylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542640
1-(2,3-dichlorophenyl)-3-(furan-2-ylmethylsulfanyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110574841

Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-ylmethylsulfanyl)-1-(2-methoxyphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(furan-2-ylmethylsulfanyl)-1-(2-methoxyphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione (CID 110542587) is 3-(furan-2-ylmethylsulfanyl)-1-(2-methoxyphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(furan-2-ylmethylsulfanyl)-1-(2-methoxyphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(furan-2-ylmethylsulfanyl)-1-(2-methoxyphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione is COc1ccccc1N1C(=O)C(SCc2ccco2)=C(c2ccc([N+](=O)[O-])cc2)C1=O.
What is the InChIKey of 3-(furan-2-ylmethylsulfanyl)-1-(2-methoxyphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The InChIKey is JEDBUVKMMLIJIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O6S/c1-29-18-7-3-2-6-17(18)23-21(25)19(14-8-10-15(11-9-14)24(27)28)20(22(23)26)31-13-16-5-4-12-30-16/h2-12H,13H2,1H3.
What are the key properties of 3-(furan-2-ylmethylsulfanyl)-1-(2-methoxyphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
3-(furan-2-ylmethylsulfanyl)-1-(2-methoxyphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione has a molecular weight of 436.45 g/mol, XLogP of 4.41, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-ylmethylsulfanyl)-1-(2-methoxyphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110542587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).