4-(dimethylamino)-2-(1,1-dioxothiolan-3-yl)-3-oxo-1H-isoindole-1-carbonitrile

C15H17N3O3S — CID 110448520

IUPAC4-(dimethylamino)-2-(1,1-dioxothiolan-3-yl)-3-oxo-1H-isoindole-1-carbonitrile
SMILESCN(C)c1cccc2c1C(=O)N(C1CCS(=O)(=O)C1)C2C#N
InChIInChI=1S/C15H17N3O3S/c1-17(2)12-5-3-4-11-13(8-16)18(15(19)14(11)12)10-6-7-22(20,21)9-10/h3-5,10,13H,6-7,9H2,1-2H3
InChIKeyICGIAWNZKOJCPP-UHFFFAOYSA-N
MW319.39 g/mol
LogP0.96
Rot. Bonds2

About 4-(dimethylamino)-2-(1,1-dioxothiolan-3-yl)-3-oxo-1H-isoindole-1-carbonitrile

4-(dimethylamino)-2-(1,1-dioxothiolan-3-yl)-3-oxo-1H-isoindole-1-carbonitrile (PubChem CID 110448520) has the molecular formula C15H17N3O3S and a molecular weight of 319.39 g/mol. Its IUPAC name is 4-(dimethylamino)-2-(1,1-dioxothiolan-3-yl)-3-oxo-1H-isoindole-1-carbonitrile.

Molecular Properties

Compound Name4-(dimethylamino)-2-(1,1-dioxothiolan-3-yl)-3-oxo-1H-isoindole-1-carbonitrile
PubChem CID110448520
Molecular FormulaC15H17N3O3S
Molecular Weight319.39 g/mol
Exact Mass319.10
IUPAC Name4-(dimethylamino)-2-(1,1-dioxothiolan-3-yl)-3-oxo-1H-isoindole-1-carbonitrile
SMILESCN(C)c1cccc2c1C(=O)N(C1CCS(=O)(=O)C1)C2C#N
InChIInChI=1S/C15H17N3O3S/c1-17(2)12-5-3-4-11-13(8-16)18(15(19)14(11)12)10-6-7-22(20,21)9-10/h3-5,10,13H,6-7,9H2,1-2H3
InChIKeyICGIAWNZKOJCPP-UHFFFAOYSA-N
XLogP0.96
TPSA81.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,1-dioxothiolan-3-yl)-7-fluoro-4-methoxy-3-oxo-1H-isoindole-1-carbonitrile
CID 110448617
2-tert-butyl-4-(dimethylamino)-3-oxo-1H-isoindole-1-carbonitrile
CID 110448484
4-(dimethylamino)-2-(3-hydroxyphenyl)-3-oxo-1H-isoindole-1-carbonitrile
CID 110448506
2-(1,1-dioxothiolan-3-yl)-5,7-dimethoxy-3-oxo-1H-isoindole-1-carbonitrile
CID 110449005
[2-(1,1-dioxothiolan-3-yl)-1,3-dihydroisoindol-1-yl]methanamine
CID 82545236
3-(1,1-dioxothiolan-3-yl)-2-(3-methylphenyl)imidazolidin-4-one
CID 115282314
3-(1,1-dioxothian-3-yl)-2-methyl-5-phenylimidazolidin-4-one
CID 83263319
2-(3-chlorophenyl)-3-(1,1-dioxothiolan-3-yl)-5-methylimidazolidin-4-one
CID 83236881
(5R)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-(2-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 42278347
3-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-6-methylpiperazine-2,5-dione
CID 64957082
(3S)-3-[4-[(1R)-4-fluoro-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]thiolane 1,1-dioxide
CID 97339101
5-benzyl-3-(1,1-dioxothiolan-3-yl)-2-methylimidazolidin-4-one
CID 83238383

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-2-(1,1-dioxothiolan-3-yl)-3-oxo-1H-isoindole-1-carbonitrile?
The IUPAC name of 4-(dimethylamino)-2-(1,1-dioxothiolan-3-yl)-3-oxo-1H-isoindole-1-carbonitrile (CID 110448520) is 4-(dimethylamino)-2-(1,1-dioxothiolan-3-yl)-3-oxo-1H-isoindole-1-carbonitrile.
What is the SMILES notation for 4-(dimethylamino)-2-(1,1-dioxothiolan-3-yl)-3-oxo-1H-isoindole-1-carbonitrile?
The canonical SMILES for 4-(dimethylamino)-2-(1,1-dioxothiolan-3-yl)-3-oxo-1H-isoindole-1-carbonitrile is CN(C)c1cccc2c1C(=O)N(C1CCS(=O)(=O)C1)C2C#N.
What is the InChIKey of 4-(dimethylamino)-2-(1,1-dioxothiolan-3-yl)-3-oxo-1H-isoindole-1-carbonitrile?
The InChIKey is ICGIAWNZKOJCPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3S/c1-17(2)12-5-3-4-11-13(8-16)18(15(19)14(11)12)10-6-7-22(20,21)9-10/h3-5,10,13H,6-7,9H2,1-2H3.
What are the key properties of 4-(dimethylamino)-2-(1,1-dioxothiolan-3-yl)-3-oxo-1H-isoindole-1-carbonitrile?
4-(dimethylamino)-2-(1,1-dioxothiolan-3-yl)-3-oxo-1H-isoindole-1-carbonitrile has a molecular weight of 319.39 g/mol, XLogP of 0.96, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-2-(1,1-dioxothiolan-3-yl)-3-oxo-1H-isoindole-1-carbonitrile is sourced from PubChem (CID 110448520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).