4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxobutanenitrile

C21H19N3O3S — CID 24670839

IUPAC4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxobutanenitrile
SMILESCN1C(=C(C#N)C(=O)CSc2ccc3c(c2)OCCO3)N(C)c2ccccc21
InChIInChI=1S/C21H19N3O3S/c1-23-16-5-3-4-6-17(16)24(2)21(23)15(12-22)18(25)13-28-14-7-8-19-20(11-14)27-10-9-26-19/h3-8,11H,9-10,13H2,1-2H3
InChIKeyOXQPKQFTWJDUHD-UHFFFAOYSA-N
MW393.47 g/mol
LogP3.44
Rot. Bonds4

About 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxobutanenitrile

4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxobutanenitrile (PubChem CID 24670839) has the molecular formula C21H19N3O3S and a molecular weight of 393.47 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxobutanenitrile.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxobutanenitrile
PubChem CID24670839
Molecular FormulaC21H19N3O3S
Molecular Weight393.47 g/mol
Exact Mass393.11
IUPAC Name4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxobutanenitrile
SMILESCN1C(=C(C#N)C(=O)CSc2ccc3c(c2)OCCO3)N(C)c2ccccc21
InChIInChI=1S/C21H19N3O3S/c1-23-16-5-3-4-6-17(16)24(2)21(23)15(12-22)18(25)13-28-14-7-8-19-20(11-14)27-10-9-26-19/h3-8,11H,9-10,13H2,1-2H3
InChIKeyOXQPKQFTWJDUHD-UHFFFAOYSA-N
XLogP3.44
TPSA65.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-(4-bromophenyl)sulfanyl-2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxobutanenitrile
CID 24670763
4-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxobutanenitrile
CID 55390580
4-(1-tert-butyltetrazol-5-yl)sulfanyl-2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxobutanenitrile
CID 46639136
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-pentan-3-ylacetamide
CID 7457789
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(2,3-dihydroindol-1-yl)ethanone
CID 2708586
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(methylcarbamoyl)acetamide
CID 7457809
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(1,1-diphenylethyl)acetamide
CID 56522785
[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 6-chloro-2H-chromene-3-carboxylate
CID 18226656
N'-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]benzohydrazide
CID 2606684
1-(4-benzoylpiperazin-1-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethanone
CID 17428503
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone
CID 18106499
[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)phenyl]boronic acid
CID 115478827

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxobutanenitrile?
The IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxobutanenitrile (CID 24670839) is 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxobutanenitrile.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxobutanenitrile?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxobutanenitrile is CN1C(=C(C#N)C(=O)CSc2ccc3c(c2)OCCO3)N(C)c2ccccc21.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxobutanenitrile?
The InChIKey is OXQPKQFTWJDUHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3S/c1-23-16-5-3-4-6-17(16)24(2)21(23)15(12-22)18(25)13-28-14-7-8-19-20(11-14)27-10-9-26-19/h3-8,11H,9-10,13H2,1-2H3.
What are the key properties of 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxobutanenitrile?
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxobutanenitrile has a molecular weight of 393.47 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxobutanenitrile is sourced from PubChem (CID 24670839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).