[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 3-(methylsulfanylmethyl)-1-benzofuran-2-carboxylate

C24H21N3O4S — CID 24518914

IUPAC[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 3-(methylsulfanylmethyl)-1-benzofuran-2-carboxylate
SMILESCSCc1c(C(=O)OCC(=O)C(C#N)=C2N(C)c3ccccc3N2C)oc2ccccc12
InChIInChI=1S/C24H21N3O4S/c1-26-18-9-5-6-10-19(18)27(2)23(26)16(12-25)20(28)13-30-24(29)22-17(14-32-3)15-8-4-7-11-21(15)31-22/h4-11H,13-14H2,1-3H3
InChIKeyWMDRKSUDGVWYHK-UHFFFAOYSA-N
MW447.52 g/mol
LogP4.34
Rot. Bonds6

About [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 3-(methylsulfanylmethyl)-1-benzofuran-2-carboxylate

[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 3-(methylsulfanylmethyl)-1-benzofuran-2-carboxylate (PubChem CID 24518914) has the molecular formula C24H21N3O4S and a molecular weight of 447.52 g/mol. Its IUPAC name is [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 3-(methylsulfanylmethyl)-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 3-(methylsulfanylmethyl)-1-benzofuran-2-carboxylate
PubChem CID24518914
Molecular FormulaC24H21N3O4S
Molecular Weight447.52 g/mol
Exact Mass447.13
IUPAC Name[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 3-(methylsulfanylmethyl)-1-benzofuran-2-carboxylate
SMILESCSCc1c(C(=O)OCC(=O)C(C#N)=C2N(C)c3ccccc3N2C)oc2ccccc12
InChIInChI=1S/C24H21N3O4S/c1-26-18-9-5-6-10-19(18)27(2)23(26)16(12-25)20(28)13-30-24(29)22-17(14-32-3)15-8-4-7-11-21(15)31-22/h4-11H,13-14H2,1-3H3
InChIKeyWMDRKSUDGVWYHK-UHFFFAOYSA-N
XLogP4.34
TPSA86.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-oxo-2-(propylcarbamoylamino)ethyl] 3-(methylsulfanylmethyl)-1-benzofuran-2-carboxylate
CID 18080929
[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 4-(difluoromethylsulfanyl)benzoate
CID 24671261
[(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxylate
CID 6158280
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(methylsulfanylmethyl)-1-benzofuran-2-carboxylate
CID 9204253
[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 5-methylimidazo[1,2-a]pyridine-2-carboxylate
CID 55568016
[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 2-(methoxymethyl)-1,3-thiazole-4-carboxylate
CID 48703147
[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 6-chloro-2H-chromene-3-carboxylate
CID 18226656
[(3R)-3-cyano-4-imino-2-oxopentyl] 3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxylate
CID 7809400
[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 2-(4-phenylmethoxyphenoxy)acetate
CID 24518249
[2-(methylamino)-2-oxoethyl] 3-[(4-chlorophenyl)sulfanylmethyl]-1-benzofuran-2-carboxylate
CID 29342619
(7-acetamido-2-oxochromen-4-yl)methyl 3-(methylsulfanylmethyl)-1-benzofuran-2-carboxylate
CID 2553210
2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxo-4-[2-(trifluoromethyl)phenoxy]butanenitrile
CID 39014975

Frequently Asked Questions

What is the IUPAC name of [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 3-(methylsulfanylmethyl)-1-benzofuran-2-carboxylate?
The IUPAC name of [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 3-(methylsulfanylmethyl)-1-benzofuran-2-carboxylate (CID 24518914) is [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 3-(methylsulfanylmethyl)-1-benzofuran-2-carboxylate.
What is the SMILES notation for [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 3-(methylsulfanylmethyl)-1-benzofuran-2-carboxylate?
The canonical SMILES for [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 3-(methylsulfanylmethyl)-1-benzofuran-2-carboxylate is CSCc1c(C(=O)OCC(=O)C(C#N)=C2N(C)c3ccccc3N2C)oc2ccccc12.
What is the InChIKey of [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 3-(methylsulfanylmethyl)-1-benzofuran-2-carboxylate?
The InChIKey is WMDRKSUDGVWYHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O4S/c1-26-18-9-5-6-10-19(18)27(2)23(26)16(12-25)20(28)13-30-24(29)22-17(14-32-3)15-8-4-7-11-21(15)31-22/h4-11H,13-14H2,1-3H3.
What are the key properties of [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 3-(methylsulfanylmethyl)-1-benzofuran-2-carboxylate?
[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 3-(methylsulfanylmethyl)-1-benzofuran-2-carboxylate has a molecular weight of 447.52 g/mol, XLogP of 4.34, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 3-(methylsulfanylmethyl)-1-benzofuran-2-carboxylate is sourced from PubChem (CID 24518914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).