[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 5-ethyl-4-methylthiophene-2-carboxylate

C19H17N3O3S — CID 135529189

IUPAC[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 5-ethyl-4-methylthiophene-2-carboxylate
SMILESCCc1sc(C(=O)OC/C(O)=C(\C#N)c2nc3ccccc3[nH]2)cc1C
InChIInChI=1S/C19H17N3O3S/c1-3-16-11(2)8-17(26-16)19(24)25-10-15(23)12(9-20)18-21-13-6-4-5-7-14(13)22-18/h4-8,23H,3,10H2,1-2H3,(H,21,22)/b15-12-
InChIKeyXNLDKDIQNPWMCB-QINSGFPZSA-N
MW367.43 g/mol
LogP4.14
Rot. Bonds5

About [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 5-ethyl-4-methylthiophene-2-carboxylate

[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 5-ethyl-4-methylthiophene-2-carboxylate (PubChem CID 135529189) has the molecular formula C19H17N3O3S and a molecular weight of 367.43 g/mol. Its IUPAC name is [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 5-ethyl-4-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 5-ethyl-4-methylthiophene-2-carboxylate
PubChem CID135529189
Molecular FormulaC19H17N3O3S
Molecular Weight367.43 g/mol
Exact Mass367.10
IUPAC Name[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 5-ethyl-4-methylthiophene-2-carboxylate
SMILESCCc1sc(C(=O)OC/C(O)=C(\C#N)c2nc3ccccc3[nH]2)cc1C
InChIInChI=1S/C19H17N3O3S/c1-3-16-11(2)8-17(26-16)19(24)25-10-15(23)12(9-20)18-21-13-6-4-5-7-14(13)22-18/h4-8,23H,3,10H2,1-2H3,(H,21,22)/b15-12-
InChIKeyXNLDKDIQNPWMCB-QINSGFPZSA-N
XLogP4.14
TPSA99.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 54.14
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'}

Analyze [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 5-ethyl-4-methylthiophene-2-carboxylate with MolForge

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Related Compounds

[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 5-methylthiophene-2-carboxylate
CID 135466317
[(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] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 135724713
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-(ethoxycarbonylamino)benzoate
CID 135935040
[(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] 2,4,5-trimethylfuran-3-carboxylate
CID 135599191
[(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] 2-methoxyacetate
CID 2396505
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 3905005
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3,4,5-trimethoxybenzoate
CID 3948705
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3,4-dimethoxybenzoate
CID 4013226
[(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 5-bromo-2-chlorobenzoate
CID 137266451

Frequently Asked Questions

What is the IUPAC name of [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 5-ethyl-4-methylthiophene-2-carboxylate?
The IUPAC name of [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 5-ethyl-4-methylthiophene-2-carboxylate (CID 135529189) is [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 5-ethyl-4-methylthiophene-2-carboxylate.
What is the SMILES notation for [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 5-ethyl-4-methylthiophene-2-carboxylate?
The canonical SMILES for [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 5-ethyl-4-methylthiophene-2-carboxylate is CCc1sc(C(=O)OC/C(O)=C(\C#N)c2nc3ccccc3[nH]2)cc1C.
What is the InChIKey of [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 5-ethyl-4-methylthiophene-2-carboxylate?
The InChIKey is XNLDKDIQNPWMCB-QINSGFPZSA-N. The full InChI is InChI=1S/C19H17N3O3S/c1-3-16-11(2)8-17(26-16)19(24)25-10-15(23)12(9-20)18-21-13-6-4-5-7-14(13)22-18/h4-8,23H,3,10H2,1-2H3,(H,21,22)/b15-12-.
What are the key properties of [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 5-ethyl-4-methylthiophene-2-carboxylate?
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 5-ethyl-4-methylthiophene-2-carboxylate has a molecular weight of 367.43 g/mol, XLogP of 4.14, 5 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-ethyl-4-methylthiophene-2-carboxylate is sourced from PubChem (CID 135529189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).