[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 5-methylthiophene-2-carboxylate

C17H13N3O3S — CID 135466317

IUPAC[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 5-methylthiophene-2-carboxylate
SMILESCc1ccc(C(=O)OC/C(O)=C(\C#N)c2nc3ccccc3[nH]2)s1
InChIInChI=1S/C17H13N3O3S/c1-10-6-7-15(24-10)17(22)23-9-14(21)11(8-18)16-19-12-4-2-3-5-13(12)20-16/h2-7,21H,9H2,1H3,(H,19,20)/b14-11-
InChIKeyLYGICMCBWQGIIQ-KAMYIIQDSA-N
MW339.38 g/mol
LogP3.58
Rot. Bonds4

About [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 5-methylthiophene-2-carboxylate

[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 5-methylthiophene-2-carboxylate (PubChem CID 135466317) has the molecular formula C17H13N3O3S and a molecular weight of 339.38 g/mol. Its IUPAC name is [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 5-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 5-methylthiophene-2-carboxylate
PubChem CID135466317
Molecular FormulaC17H13N3O3S
Molecular Weight339.38 g/mol
Exact Mass339.07
IUPAC Name[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 5-methylthiophene-2-carboxylate
SMILESCc1ccc(C(=O)OC/C(O)=C(\C#N)c2nc3ccccc3[nH]2)s1
InChIInChI=1S/C17H13N3O3S/c1-10-6-7-15(24-10)17(22)23-9-14(21)11(8-18)16-19-12-4-2-3-5-13(12)20-16/h2-7,21H,9H2,1H3,(H,19,20)/b14-11-
InChIKeyLYGICMCBWQGIIQ-KAMYIIQDSA-N
XLogP3.58
TPSA99.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.38
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 5-ethyl-4-methylthiophene-2-carboxylate
CID 135529189
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2,4,5-trimethylfuran-3-carboxylate
CID 135599191
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-methoxyacetate
CID 2396505
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 3905005
[(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-bromobenzoate
CID 137265746
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(2,6-dimethylphenoxy)acetate
CID 135466150
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(2-methylphenyl)acetate
CID 135701413
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-oxo-1H-quinoline-2-carboxylate
CID 135596701
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
CID 136704863
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-ethyl-4-methylquinoline-3-carboxylate
CID 135828476
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-methyl-2-phenylquinoline-4-carboxylate
CID 135765570
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3,4,5-trimethoxybenzoate
CID 3948705

Frequently Asked Questions

What is the IUPAC name of [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 5-methylthiophene-2-carboxylate?
The IUPAC name of [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 5-methylthiophene-2-carboxylate (CID 135466317) is [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 5-methylthiophene-2-carboxylate.
What is the SMILES notation for [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 5-methylthiophene-2-carboxylate?
The canonical SMILES for [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 5-methylthiophene-2-carboxylate is Cc1ccc(C(=O)OC/C(O)=C(\C#N)c2nc3ccccc3[nH]2)s1.
What is the InChIKey of [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 5-methylthiophene-2-carboxylate?
The InChIKey is LYGICMCBWQGIIQ-KAMYIIQDSA-N. The full InChI is InChI=1S/C17H13N3O3S/c1-10-6-7-15(24-10)17(22)23-9-14(21)11(8-18)16-19-12-4-2-3-5-13(12)20-16/h2-7,21H,9H2,1H3,(H,19,20)/b14-11-.
What are the key properties of [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 5-methylthiophene-2-carboxylate?
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 5-methylthiophene-2-carboxylate has a molecular weight of 339.38 g/mol, XLogP of 3.58, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 5-methylthiophene-2-carboxylate is sourced from PubChem (CID 135466317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).