1-(1,1-dioxothiolan-3-yl)-4-methyl-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile

C22H17N3O7S — CID 3316269

IUPAC1-(1,1-dioxothiolan-3-yl)-4-methyl-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile
SMILESCC1=C(C#N)C(=O)N(C2CCS(=O)(=O)C2)C(=O)C1=Cc1ccc(-c2cccc([N+](=O)[O-])c2)o1
InChIInChI=1S/C22H17N3O7S/c1-13-18(10-17-5-6-20(32-17)14-3-2-4-15(9-14)25(28)29)21(26)24(22(27)19(13)11-23)16-7-8-33(30,31)12-16/h2-6,9-10,16H,7-8,12H2,1H3
InChIKeyRSIHMJUJMRCZFD-UHFFFAOYSA-N
MW467.46 g/mol
LogP2.63
Rot. Bonds4

About 1-(1,1-dioxothiolan-3-yl)-4-methyl-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile

1-(1,1-dioxothiolan-3-yl)-4-methyl-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile (PubChem CID 3316269) has the molecular formula C22H17N3O7S and a molecular weight of 467.46 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-4-methyl-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-4-methyl-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile
PubChem CID3316269
Molecular FormulaC22H17N3O7S
Molecular Weight467.46 g/mol
Exact Mass467.08
IUPAC Name1-(1,1-dioxothiolan-3-yl)-4-methyl-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile
SMILESCC1=C(C#N)C(=O)N(C2CCS(=O)(=O)C2)C(=O)C1=Cc1ccc(-c2cccc([N+](=O)[O-])c2)o1
InChIInChI=1S/C22H17N3O7S/c1-13-18(10-17-5-6-20(32-17)14-3-2-4-15(9-14)25(28)29)21(26)24(22(27)19(13)11-23)16-7-8-33(30,31)12-16/h2-6,9-10,16H,7-8,12H2,1H3
InChIKeyRSIHMJUJMRCZFD-UHFFFAOYSA-N
XLogP2.63
TPSA151.59 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.46
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_C(11)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 1-(1,1-dioxothiolan-3-yl)-4-methyl-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5E)-1-(1,1-dioxothiolan-3-yl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2,6-dioxo-4-phenylpyridine-3-carbonitrile
CID 45132737
(5E)-1-(1,1-dioxothiolan-3-yl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2,6-dioxo-4-phenylpyridine-3-carbonitrile
CID 45132736
(5E)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-1-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 98155858
(5E)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-1-cyclohexyl-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19112364
(5Z)-5-[[5-(3-bromophenyl)furan-2-yl]methylidene]-1-(1,1-dioxothiolan-3-yl)-4-(4-methoxyphenyl)-2,6-dioxopyridine-3-carbonitrile
CID 19131534
1,4-dimethyl-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile
CID 1135088
(5E)-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-1-[(3R)-1,1-dioxothiolan-3-yl]-2,6-dioxo-4-phenylpyridine-3-carbonitrile
CID 98333272
(5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-1-cyclopentyl-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19112234
(5E)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-[(4-methoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 98155851
(5E)-3-(1,1-dioxothiolan-3-yl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5334596
(5E)-1-(2-hydroxypropyl)-4-methyl-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile
CID 50884298
(5E)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-[(4-ethoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 34511400

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-4-methyl-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-4-methyl-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile (CID 3316269) is 1-(1,1-dioxothiolan-3-yl)-4-methyl-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-4-methyl-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-4-methyl-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile is CC1=C(C#N)C(=O)N(C2CCS(=O)(=O)C2)C(=O)C1=Cc1ccc(-c2cccc([N+](=O)[O-])c2)o1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-4-methyl-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile?
The InChIKey is RSIHMJUJMRCZFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O7S/c1-13-18(10-17-5-6-20(32-17)14-3-2-4-15(9-14)25(28)29)21(26)24(22(27)19(13)11-23)16-7-8-33(30,31)12-16/h2-6,9-10,16H,7-8,12H2,1H3.
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-4-methyl-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile?
1-(1,1-dioxothiolan-3-yl)-4-methyl-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile has a molecular weight of 467.46 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-4-methyl-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile is sourced from PubChem (CID 3316269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).