3-benzylsulfanyl-1-(3,5-dimethylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione

C25H20N2O4S — CID 110542015

IUPAC3-benzylsulfanyl-1-(3,5-dimethylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
SMILESCc1cc(C)cc(N2C(=O)C(SCc3ccccc3)=C(c3ccc([N+](=O)[O-])cc3)C2=O)c1
InChIInChI=1S/C25H20N2O4S/c1-16-12-17(2)14-21(13-16)26-24(28)22(19-8-10-20(11-9-19)27(30)31)23(25(26)29)32-15-18-6-4-3-5-7-18/h3-14H,15H2,1-2H3
InChIKeyNIYYAWFSIKJYEH-UHFFFAOYSA-N
MW444.51 g/mol
LogP5.43
Rot. Bonds6

About 3-benzylsulfanyl-1-(3,5-dimethylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione

3-benzylsulfanyl-1-(3,5-dimethylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione (PubChem CID 110542015) has the molecular formula C25H20N2O4S and a molecular weight of 444.51 g/mol. Its IUPAC name is 3-benzylsulfanyl-1-(3,5-dimethylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-benzylsulfanyl-1-(3,5-dimethylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
PubChem CID110542015
Molecular FormulaC25H20N2O4S
Molecular Weight444.51 g/mol
Exact Mass444.11
IUPAC Name3-benzylsulfanyl-1-(3,5-dimethylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
SMILESCc1cc(C)cc(N2C(=O)C(SCc3ccccc3)=C(c3ccc([N+](=O)[O-])cc3)C2=O)c1
InChIInChI=1S/C25H20N2O4S/c1-16-12-17(2)14-21(13-16)26-24(28)22(19-8-10-20(11-9-19)27(30)31)23(25(26)29)32-15-18-6-4-3-5-7-18/h3-14H,15H2,1-2H3
InChIKeyNIYYAWFSIKJYEH-UHFFFAOYSA-N
XLogP5.43
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.51
LogP ≤ 55.43
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-benzylsulfanyl-1-(3,5-dimethylphenyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577275
3-[benzyl(ethyl)amino]-1-(3,5-dimethylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542001
1-(3,5-dimethylphenyl)-3-ethylsulfanyl-4-phenylpyrrole-2,5-dione
CID 110560462
3-(furan-2-ylmethylsulfanyl)-1-(3-methylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542445
1-(4-methylphenyl)-3-(4-nitrophenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110542555
3-(furan-2-ylmethylsulfanyl)-1-(4-methylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542559
3-benzylsulfanyl-1-(2,4-dimethylphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110574523
1-(3,4-dimethylphenyl)-3-ethylsulfanyl-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542180
3-benzylsulfanyl-4-(4-chlorophenyl)-1-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110570611
3-(3,5-dimethylanilino)-4-(4-nitrophenyl)-1-phenylpyrrole-2,5-dione
CID 110585627
3-benzylsulfanyl-1-(3-chloro-4-methoxyphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110573475
1-(3,4-difluorophenyl)-3-ethylsulfanyl-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542789

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-1-(3,5-dimethylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The IUPAC name of 3-benzylsulfanyl-1-(3,5-dimethylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione (CID 110542015) is 3-benzylsulfanyl-1-(3,5-dimethylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-benzylsulfanyl-1-(3,5-dimethylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-benzylsulfanyl-1-(3,5-dimethylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione is Cc1cc(C)cc(N2C(=O)C(SCc3ccccc3)=C(c3ccc([N+](=O)[O-])cc3)C2=O)c1.
What is the InChIKey of 3-benzylsulfanyl-1-(3,5-dimethylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The InChIKey is NIYYAWFSIKJYEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O4S/c1-16-12-17(2)14-21(13-16)26-24(28)22(19-8-10-20(11-9-19)27(30)31)23(25(26)29)32-15-18-6-4-3-5-7-18/h3-14H,15H2,1-2H3.
What are the key properties of 3-benzylsulfanyl-1-(3,5-dimethylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
3-benzylsulfanyl-1-(3,5-dimethylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione has a molecular weight of 444.51 g/mol, XLogP of 5.43, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-1-(3,5-dimethylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110542015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).