[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate

C22H15ClFN3O3S — CID 24530456

IUPAC[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
SMILESCN1C(=C(C#N)C(=O)COC(=O)c2sc3cc(F)ccc3c2Cl)N(C)c2ccccc21
InChIInChI=1S/C22H15ClFN3O3S/c1-26-15-5-3-4-6-16(15)27(2)21(26)14(10-25)17(28)11-30-22(29)20-19(23)13-8-7-12(24)9-18(13)31-20/h3-9H,11H2,1-2H3
InChIKeyTUJXZDWSUROSCL-UHFFFAOYSA-N
MW455.90 g/mol
LogP4.74
Rot. Bonds4

About [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate

[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate (PubChem CID 24530456) has the molecular formula C22H15ClFN3O3S and a molecular weight of 455.90 g/mol. Its IUPAC name is [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
PubChem CID24530456
Molecular FormulaC22H15ClFN3O3S
Molecular Weight455.90 g/mol
Exact Mass455.05
IUPAC Name[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
SMILESCN1C(=C(C#N)C(=O)COC(=O)c2sc3cc(F)ccc3c2Cl)N(C)c2ccccc21
InChIInChI=1S/C22H15ClFN3O3S/c1-26-15-5-3-4-6-16(15)27(2)21(26)14(10-25)17(28)11-30-22(29)20-19(23)13-8-7-12(24)9-18(13)31-20/h3-9H,11H2,1-2H3
InChIKeyTUJXZDWSUROSCL-UHFFFAOYSA-N
XLogP4.74
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.90
LogP ≤ 54.74
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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Launch Full Analysis

Related Compounds

[2-(2-cyanoanilino)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 7395428
[2-(3-fluorophenyl)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 8666920
(2-oxo-2-pyrrolidin-1-ylethyl) 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 2569247
[2-(2-bromoanilino)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 2369999
[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 2357974
[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 6-chloro-2H-chromene-3-carboxylate
CID 18226656
2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxo-4-[2-(trifluoromethyl)phenoxy]butanenitrile
CID 39014975
(2-oxo-2-phenothiazin-10-ylethyl) 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 3515601
[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 4-(difluoromethylsulfanyl)benzoate
CID 24671261
[2-(4-methoxyanilino)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 4858749
(2-methoxyphenyl) 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 26101594
[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 4241051

Frequently Asked Questions

What is the IUPAC name of [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate?
The IUPAC name of [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate (CID 24530456) is [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate is CN1C(=C(C#N)C(=O)COC(=O)c2sc3cc(F)ccc3c2Cl)N(C)c2ccccc21.
What is the InChIKey of [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate?
The InChIKey is TUJXZDWSUROSCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClFN3O3S/c1-26-15-5-3-4-6-16(15)27(2)21(26)14(10-25)17(28)11-30-22(29)20-19(23)13-8-7-12(24)9-18(13)31-20/h3-9H,11H2,1-2H3.
What are the key properties of [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate?
[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate has a molecular weight of 455.90 g/mol, XLogP of 4.74, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 24530456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).