2-(1,3-dimethylbenzimidazol-2-ylidene)-4-imidazo[1,5-a]pyridin-3-ylsulfanyl-3-oxobutanenitrile

C20H17N5OS — CID 32830806

IUPAC2-(1,3-dimethylbenzimidazol-2-ylidene)-4-imidazo[1,5-a]pyridin-3-ylsulfanyl-3-oxobutanenitrile
SMILESCN1C(=C(C#N)C(=O)CSc2ncc3ccccn23)N(C)c2ccccc21
InChIInChI=1S/C20H17N5OS/c1-23-16-8-3-4-9-17(16)24(2)19(23)15(11-21)18(26)13-27-20-22-12-14-7-5-6-10-25(14)20/h3-10,12H,13H2,1-2H3
InChIKeyDVENYMKJTHPZOQ-UHFFFAOYSA-N
MW375.46 g/mol
LogP3.32
Rot. Bonds4

About 2-(1,3-dimethylbenzimidazol-2-ylidene)-4-imidazo[1,5-a]pyridin-3-ylsulfanyl-3-oxobutanenitrile

2-(1,3-dimethylbenzimidazol-2-ylidene)-4-imidazo[1,5-a]pyridin-3-ylsulfanyl-3-oxobutanenitrile (PubChem CID 32830806) has the molecular formula C20H17N5OS and a molecular weight of 375.46 g/mol. Its IUPAC name is 2-(1,3-dimethylbenzimidazol-2-ylidene)-4-imidazo[1,5-a]pyridin-3-ylsulfanyl-3-oxobutanenitrile.

Molecular Properties

Compound Name2-(1,3-dimethylbenzimidazol-2-ylidene)-4-imidazo[1,5-a]pyridin-3-ylsulfanyl-3-oxobutanenitrile
PubChem CID32830806
Molecular FormulaC20H17N5OS
Molecular Weight375.46 g/mol
Exact Mass375.12
IUPAC Name2-(1,3-dimethylbenzimidazol-2-ylidene)-4-imidazo[1,5-a]pyridin-3-ylsulfanyl-3-oxobutanenitrile
SMILESCN1C(=C(C#N)C(=O)CSc2ncc3ccccn23)N(C)c2ccccc21
InChIInChI=1S/C20H17N5OS/c1-23-16-8-3-4-9-17(16)24(2)19(23)15(11-21)18(26)13-27-20-22-12-14-7-5-6-10-25(14)20/h3-10,12H,13H2,1-2H3
InChIKeyDVENYMKJTHPZOQ-UHFFFAOYSA-N
XLogP3.32
TPSA64.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.46
LogP ≤ 53.32
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

2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxo-4-phenylsulfanylbutanenitrile
CID 38900790
2-(1,3-dimethylbenzimidazol-2-ylidene)-4-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanyl-3-oxobutanenitrile
CID 33297267
2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxo-4-(4-oxo-3-propylquinazolin-2-yl)sulfanylbutanenitrile
CID 30760731
2-(1,3-dimethylbenzimidazol-2-ylidene)-4-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanenitrile
CID 78804946
2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxo-4-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]butanenitrile
CID 30760107
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxobutanenitrile
CID 24670839
2-(1,3-dimethylbenzimidazol-2-ylidene)-4-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanenitrile
CID 30781433
N-(5-chloro-2-cyanophenyl)-2-imidazo[1,5-a]pyridin-3-ylsulfanylacetamide
CID 78765671
N-(1-cyano-1-cyclopropylethyl)-2-imidazo[1,5-a]pyridin-3-ylsulfanylacetamide
CID 51141565
4-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxobutanenitrile
CID 46818051
6-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(1,3-dimethylbenzimidazol-2-ylidene)-3,6-dioxohexanenitrile
CID 55819694
2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxo-4-[2-(trifluoromethyl)phenoxy]butanenitrile
CID 39014975

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethylbenzimidazol-2-ylidene)-4-imidazo[1,5-a]pyridin-3-ylsulfanyl-3-oxobutanenitrile?
The IUPAC name of 2-(1,3-dimethylbenzimidazol-2-ylidene)-4-imidazo[1,5-a]pyridin-3-ylsulfanyl-3-oxobutanenitrile (CID 32830806) is 2-(1,3-dimethylbenzimidazol-2-ylidene)-4-imidazo[1,5-a]pyridin-3-ylsulfanyl-3-oxobutanenitrile.
What is the SMILES notation for 2-(1,3-dimethylbenzimidazol-2-ylidene)-4-imidazo[1,5-a]pyridin-3-ylsulfanyl-3-oxobutanenitrile?
The canonical SMILES for 2-(1,3-dimethylbenzimidazol-2-ylidene)-4-imidazo[1,5-a]pyridin-3-ylsulfanyl-3-oxobutanenitrile is CN1C(=C(C#N)C(=O)CSc2ncc3ccccn23)N(C)c2ccccc21.
What is the InChIKey of 2-(1,3-dimethylbenzimidazol-2-ylidene)-4-imidazo[1,5-a]pyridin-3-ylsulfanyl-3-oxobutanenitrile?
The InChIKey is DVENYMKJTHPZOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5OS/c1-23-16-8-3-4-9-17(16)24(2)19(23)15(11-21)18(26)13-27-20-22-12-14-7-5-6-10-25(14)20/h3-10,12H,13H2,1-2H3.
What are the key properties of 2-(1,3-dimethylbenzimidazol-2-ylidene)-4-imidazo[1,5-a]pyridin-3-ylsulfanyl-3-oxobutanenitrile?
2-(1,3-dimethylbenzimidazol-2-ylidene)-4-imidazo[1,5-a]pyridin-3-ylsulfanyl-3-oxobutanenitrile has a molecular weight of 375.46 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethylbenzimidazol-2-ylidene)-4-imidazo[1,5-a]pyridin-3-ylsulfanyl-3-oxobutanenitrile is sourced from PubChem (CID 32830806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).