3-(4-nitrophenyl)-4-phenylsulfanyl-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione

C22H15N3O4S — CID 110541133

IUPAC3-(4-nitrophenyl)-4-phenylsulfanyl-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
SMILESO=C1C(Sc2ccccc2)=C(c2ccc([N+](=O)[O-])cc2)C(=O)N1Cc1ccccn1
InChIInChI=1S/C22H15N3O4S/c26-21-19(15-9-11-17(12-10-15)25(28)29)20(30-18-7-2-1-3-8-18)22(27)24(21)14-16-6-4-5-13-23-16/h1-13H,14H2
InChIKeyKIROBIHPTXOOAE-UHFFFAOYSA-N
MW417.45 g/mol
LogP4.06
Rot. Bonds6

About 3-(4-nitrophenyl)-4-phenylsulfanyl-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione

3-(4-nitrophenyl)-4-phenylsulfanyl-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione (PubChem CID 110541133) has the molecular formula C22H15N3O4S and a molecular weight of 417.45 g/mol. Its IUPAC name is 3-(4-nitrophenyl)-4-phenylsulfanyl-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-nitrophenyl)-4-phenylsulfanyl-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
PubChem CID110541133
Molecular FormulaC22H15N3O4S
Molecular Weight417.45 g/mol
Exact Mass417.08
IUPAC Name3-(4-nitrophenyl)-4-phenylsulfanyl-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
SMILESO=C1C(Sc2ccccc2)=C(c2ccc([N+](=O)[O-])cc2)C(=O)N1Cc1ccccn1
InChIInChI=1S/C22H15N3O4S/c26-21-19(15-9-11-17(12-10-15)25(28)29)20(30-18-7-2-1-3-8-18)22(27)24(21)14-16-6-4-5-13-23-16/h1-13H,14H2
InChIKeyKIROBIHPTXOOAE-UHFFFAOYSA-N
XLogP4.06
TPSA93.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.45
LogP ≤ 54.06
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-(4-fluorophenyl)-4-phenylsulfanyl-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
CID 110543517
3-(4-nitrophenyl)-4-propan-2-ylsulfanyl-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
CID 110541136
3-phenylsulfanyl-4-(4-propoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
CID 110576509
3-phenylsulfanyl-4-(4-propan-2-yloxyphenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
CID 110575001
1-[(4-methoxyphenyl)methyl]-3-(4-nitrophenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110540970
1-(2-methoxyethyl)-3-(4-nitrophenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110541447
3-[benzyl(ethyl)amino]-4-(4-nitrophenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
CID 110541122
1-(4-methylphenyl)-3-(4-nitrophenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110542555
1-cyclooctyl-3-(4-nitrophenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110541560
3-benzylsulfanyl-4-(3,4-dimethylphenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
CID 110548667
1-ethyl-3-(4-methylphenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110572455
3-anilino-4-(4-nitrophenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
CID 110585085

Frequently Asked Questions

What is the IUPAC name of 3-(4-nitrophenyl)-4-phenylsulfanyl-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione?
The IUPAC name of 3-(4-nitrophenyl)-4-phenylsulfanyl-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione (CID 110541133) is 3-(4-nitrophenyl)-4-phenylsulfanyl-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(4-nitrophenyl)-4-phenylsulfanyl-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(4-nitrophenyl)-4-phenylsulfanyl-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione is O=C1C(Sc2ccccc2)=C(c2ccc([N+](=O)[O-])cc2)C(=O)N1Cc1ccccn1.
What is the InChIKey of 3-(4-nitrophenyl)-4-phenylsulfanyl-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione?
The InChIKey is KIROBIHPTXOOAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N3O4S/c26-21-19(15-9-11-17(12-10-15)25(28)29)20(30-18-7-2-1-3-8-18)22(27)24(21)14-16-6-4-5-13-23-16/h1-13H,14H2.
What are the key properties of 3-(4-nitrophenyl)-4-phenylsulfanyl-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione?
3-(4-nitrophenyl)-4-phenylsulfanyl-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione has a molecular weight of 417.45 g/mol, XLogP of 4.06, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-nitrophenyl)-4-phenylsulfanyl-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione is sourced from PubChem (CID 110541133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).