1-(4-methylphenyl)-3-(4-nitrophenyl)-4-phenylsulfanylpyrrole-2,5-dione

C23H16N2O4S — CID 110542555

IUPAC1-(4-methylphenyl)-3-(4-nitrophenyl)-4-phenylsulfanylpyrrole-2,5-dione
SMILESCc1ccc(N2C(=O)C(Sc3ccccc3)=C(c3ccc([N+](=O)[O-])cc3)C2=O)cc1
InChIInChI=1S/C23H16N2O4S/c1-15-7-11-17(12-8-15)24-22(26)20(16-9-13-18(14-10-16)25(28)29)21(23(24)27)30-19-5-3-2-4-6-19/h2-14H,1H3
InChIKeySWEHDHQWBUGREF-UHFFFAOYSA-N
MW416.46 g/mol
LogP4.98
Rot. Bonds5

About 1-(4-methylphenyl)-3-(4-nitrophenyl)-4-phenylsulfanylpyrrole-2,5-dione

1-(4-methylphenyl)-3-(4-nitrophenyl)-4-phenylsulfanylpyrrole-2,5-dione (PubChem CID 110542555) has the molecular formula C23H16N2O4S and a molecular weight of 416.46 g/mol. Its IUPAC name is 1-(4-methylphenyl)-3-(4-nitrophenyl)-4-phenylsulfanylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-(4-methylphenyl)-3-(4-nitrophenyl)-4-phenylsulfanylpyrrole-2,5-dione
PubChem CID110542555
Molecular FormulaC23H16N2O4S
Molecular Weight416.46 g/mol
Exact Mass416.08
IUPAC Name1-(4-methylphenyl)-3-(4-nitrophenyl)-4-phenylsulfanylpyrrole-2,5-dione
SMILESCc1ccc(N2C(=O)C(Sc3ccccc3)=C(c3ccc([N+](=O)[O-])cc3)C2=O)cc1
InChIInChI=1S/C23H16N2O4S/c1-15-7-11-17(12-8-15)24-22(26)20(16-9-13-18(14-10-16)25(28)29)21(23(24)27)30-19-5-3-2-4-6-19/h2-14H,1H3
InChIKeySWEHDHQWBUGREF-UHFFFAOYSA-N
XLogP4.98
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-benzylsulfanyl-1-(3,5-dimethylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542015
1-(2-methoxyethyl)-3-(4-nitrophenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110541447
1-cyclooctyl-3-(4-nitrophenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110541560
3-phenyl-4-phenylsulfanyl-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione
CID 110562068
3-(4-chlorophenyl)-1-(4-ethylphenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110570652
4-[3-(4-methoxyphenyl)-2,5-dioxo-4-phenylsulfanylpyrrol-1-yl]benzonitrile
CID 110558095
1-[(4-methoxyphenyl)methyl]-3-(4-nitrophenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110540970
3-phenyl-4-phenylsulfanyl-1-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110561367
N-[4-(2,5-dioxo-3-phenyl-4-phenylsulfanylpyrrol-1-yl)phenyl]acetamide
CID 110561337
3-(3,5-dimethylanilino)-4-(4-nitrophenyl)-1-phenylpyrrole-2,5-dione
CID 110585627
3-(4-nitrophenyl)-4-phenylsulfanyl-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
CID 110541133

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-3-(4-nitrophenyl)-4-phenylsulfanylpyrrole-2,5-dione?
The IUPAC name of 1-(4-methylphenyl)-3-(4-nitrophenyl)-4-phenylsulfanylpyrrole-2,5-dione (CID 110542555) is 1-(4-methylphenyl)-3-(4-nitrophenyl)-4-phenylsulfanylpyrrole-2,5-dione.
What is the SMILES notation for 1-(4-methylphenyl)-3-(4-nitrophenyl)-4-phenylsulfanylpyrrole-2,5-dione?
The canonical SMILES for 1-(4-methylphenyl)-3-(4-nitrophenyl)-4-phenylsulfanylpyrrole-2,5-dione is Cc1ccc(N2C(=O)C(Sc3ccccc3)=C(c3ccc([N+](=O)[O-])cc3)C2=O)cc1.
What is the InChIKey of 1-(4-methylphenyl)-3-(4-nitrophenyl)-4-phenylsulfanylpyrrole-2,5-dione?
The InChIKey is SWEHDHQWBUGREF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N2O4S/c1-15-7-11-17(12-8-15)24-22(26)20(16-9-13-18(14-10-16)25(28)29)21(23(24)27)30-19-5-3-2-4-6-19/h2-14H,1H3.
What are the key properties of 1-(4-methylphenyl)-3-(4-nitrophenyl)-4-phenylsulfanylpyrrole-2,5-dione?
1-(4-methylphenyl)-3-(4-nitrophenyl)-4-phenylsulfanylpyrrole-2,5-dione has a molecular weight of 416.46 g/mol, XLogP of 4.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-3-(4-nitrophenyl)-4-phenylsulfanylpyrrole-2,5-dione is sourced from PubChem (CID 110542555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).