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

C22H16N2O5S — CID 110542445

IUPAC3-(furan-2-ylmethylsulfanyl)-1-(3-methylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
SMILESCc1cccc(N2C(=O)C(SCc3ccco3)=C(c3ccc([N+](=O)[O-])cc3)C2=O)c1
InChIInChI=1S/C22H16N2O5S/c1-14-4-2-5-17(12-14)23-21(25)19(15-7-9-16(10-8-15)24(27)28)20(22(23)26)30-13-18-6-3-11-29-18/h2-12H,13H2,1H3
InChIKeyNVUIVSVOTDDPQE-UHFFFAOYSA-N
MW420.45 g/mol
LogP4.71
Rot. Bonds6

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

3-(furan-2-ylmethylsulfanyl)-1-(3-methylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione (PubChem CID 110542445) has the molecular formula C22H16N2O5S and a molecular weight of 420.45 g/mol. Its IUPAC name is 3-(furan-2-ylmethylsulfanyl)-1-(3-methylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(furan-2-ylmethylsulfanyl)-1-(3-methylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
PubChem CID110542445
Molecular FormulaC22H16N2O5S
Molecular Weight420.45 g/mol
Exact Mass420.08
IUPAC Name3-(furan-2-ylmethylsulfanyl)-1-(3-methylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
SMILESCc1cccc(N2C(=O)C(SCc3ccco3)=C(c3ccc([N+](=O)[O-])cc3)C2=O)c1
InChIInChI=1S/C22H16N2O5S/c1-14-4-2-5-17(12-14)23-21(25)19(15-7-9-16(10-8-15)24(27)28)20(22(23)26)30-13-18-6-3-11-29-18/h2-12H,13H2,1H3
InChIKeyNVUIVSVOTDDPQE-UHFFFAOYSA-N
XLogP4.71
TPSA93.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.45
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

3-(furan-2-ylmethylsulfanyl)-1-(4-methylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542559
3-(furan-2-ylmethylsulfanyl)-4-(4-methoxyphenyl)-1-(3-methylphenyl)pyrrole-2,5-dione
CID 110557696
1-(4-fluorophenyl)-3-(furan-2-ylmethylsulfanyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542043
1-(3-fluorophenyl)-3-(furan-2-ylmethylsulfanyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110573302
3-(furan-2-ylmethylsulfanyl)-4-(4-methylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione
CID 110573497
3-(furan-2-ylmethylsulfanyl)-1-(2-methoxyphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542587
1-(4-chlorophenyl)-3-(furan-2-ylmethylsulfanyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110573967
3-(4-chlorophenyl)-4-(furan-2-ylmethylsulfanyl)-1-(4-methylphenyl)pyrrole-2,5-dione
CID 110571105
1-butyl-3-(furan-2-ylmethylsulfanyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541297
3-benzylsulfanyl-1-(3,5-dimethylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542015
3-(4-fluorophenyl)-4-(furan-2-ylmethylsulfanyl)-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione
CID 110544767
1-(3-chloro-4-methylphenyl)-3-(furan-2-ylmethylsulfanyl)-4-phenylpyrrole-2,5-dione
CID 110561665

Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-ylmethylsulfanyl)-1-(3-methylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(furan-2-ylmethylsulfanyl)-1-(3-methylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione (CID 110542445) is 3-(furan-2-ylmethylsulfanyl)-1-(3-methylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(furan-2-ylmethylsulfanyl)-1-(3-methylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(furan-2-ylmethylsulfanyl)-1-(3-methylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione is Cc1cccc(N2C(=O)C(SCc3ccco3)=C(c3ccc([N+](=O)[O-])cc3)C2=O)c1.
What is the InChIKey of 3-(furan-2-ylmethylsulfanyl)-1-(3-methylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The InChIKey is NVUIVSVOTDDPQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O5S/c1-14-4-2-5-17(12-14)23-21(25)19(15-7-9-16(10-8-15)24(27)28)20(22(23)26)30-13-18-6-3-11-29-18/h2-12H,13H2,1H3.
What are the key properties of 3-(furan-2-ylmethylsulfanyl)-1-(3-methylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
3-(furan-2-ylmethylsulfanyl)-1-(3-methylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione has a molecular weight of 420.45 g/mol, XLogP of 4.71, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-ylmethylsulfanyl)-1-(3-methylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110542445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).