[(Z)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl] 2,5-dimethylthiophene-3-carboxylate

C19H17N3O3S — CID 135550487

IUPAC[(Z)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl] 2,5-dimethylthiophene-3-carboxylate
SMILESCc1cc(C(=O)OC/C(O)=C(\C#N)c2nc3ccccc3n2C)c(C)s1
InChIInChI=1S/C19H17N3O3S/c1-11-8-13(12(2)26-11)19(24)25-10-17(23)14(9-20)18-21-15-6-4-5-7-16(15)22(18)3/h4-8,23H,10H2,1-3H3/b17-14-
InChIKeyNFJVWBKKZHMCAQ-VKAVYKQESA-N
MW367.43 g/mol
LogP3.90
Rot. Bonds4

About [(Z)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl] 2,5-dimethylthiophene-3-carboxylate

[(Z)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl] 2,5-dimethylthiophene-3-carboxylate (PubChem CID 135550487) has the molecular formula C19H17N3O3S and a molecular weight of 367.43 g/mol. Its IUPAC name is [(Z)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl] 2,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Name[(Z)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl] 2,5-dimethylthiophene-3-carboxylate
PubChem CID135550487
Molecular FormulaC19H17N3O3S
Molecular Weight367.43 g/mol
Exact Mass367.10
IUPAC Name[(Z)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl] 2,5-dimethylthiophene-3-carboxylate
SMILESCc1cc(C(=O)OC/C(O)=C(\C#N)c2nc3ccccc3n2C)c(C)s1
InChIInChI=1S/C19H17N3O3S/c1-11-8-13(12(2)26-11)19(24)25-10-17(23)14(9-20)18-21-15-6-4-5-7-16(15)22(18)3/h4-8,23H,10H2,1-3H3/b17-14-
InChIKeyNFJVWBKKZHMCAQ-VKAVYKQESA-N
XLogP3.90
TPSA88.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

[(Z)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl] 2-hydroxy-3-methylbenzoate
CID 135665430
[(Z)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl] 2,4-dichlorobenzoate
CID 135550399
[(Z)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl] 3-methoxy-4-methylbenzoate
CID 135735264
[(Z)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl] 3-phenyl-1H-pyrazole-5-carboxylate
CID 135780438
[(Z)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl] 2-methyl-2-phenylpropanoate
CID 135550431
[(Z)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl] 2-(4-methylphenyl)acetate
CID 135550468
[(Z)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl] (2S)-2-phenylsulfanylpropanoate
CID 135774616
[(Z)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl] 4-oxo-3-phenylphthalazine-1-carboxylate
CID 135614457
[(Z)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl] (2R,3S)-3-methyl-2-phenylpentanoate
CID 135774609
(Z)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)-4-phenylsulfanylbut-2-enenitrile
CID 135469822
3-methyl-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile
CID 4181267
(Z)-4-(2-chloro-4-nitrophenoxy)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile
CID 135550434

Frequently Asked Questions

What is the IUPAC name of [(Z)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl] 2,5-dimethylthiophene-3-carboxylate?
The IUPAC name of [(Z)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl] 2,5-dimethylthiophene-3-carboxylate (CID 135550487) is [(Z)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl] 2,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for [(Z)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl] 2,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for [(Z)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl] 2,5-dimethylthiophene-3-carboxylate is Cc1cc(C(=O)OC/C(O)=C(\C#N)c2nc3ccccc3n2C)c(C)s1.
What is the InChIKey of [(Z)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl] 2,5-dimethylthiophene-3-carboxylate?
The InChIKey is NFJVWBKKZHMCAQ-VKAVYKQESA-N. The full InChI is InChI=1S/C19H17N3O3S/c1-11-8-13(12(2)26-11)19(24)25-10-17(23)14(9-20)18-21-15-6-4-5-7-16(15)22(18)3/h4-8,23H,10H2,1-3H3/b17-14-.
What are the key properties of [(Z)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl] 2,5-dimethylthiophene-3-carboxylate?
[(Z)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl] 2,5-dimethylthiophene-3-carboxylate has a molecular weight of 367.43 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl] 2,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 135550487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).