[(E)-3-(1H-benzimidazol-2-yl)-2-hydroxy-4-methoxy-4-oxobut-2-enyl] 3-methyl-1-benzothiophene-2-carboxylate

C22H18N2O5S — CID 135620370

IUPAC[(E)-3-(1H-benzimidazol-2-yl)-2-hydroxy-4-methoxy-4-oxobut-2-enyl] 3-methyl-1-benzothiophene-2-carboxylate
SMILESCOC(=O)/C(=C(/O)COC(=O)c1sc2ccccc2c1C)c1nc2ccccc2[nH]1
InChIInChI=1S/C22H18N2O5S/c1-12-13-7-3-6-10-17(13)30-19(12)22(27)29-11-16(25)18(21(26)28-2)20-23-14-8-4-5-9-15(14)24-20/h3-10,25H,11H2,1-2H3,(H,23,24)/b18-16+
InChIKeyJHXOVYWRXDRVOS-FBMGVBCBSA-N
MW422.46 g/mol
LogP4.39
Rot. Bonds5

About [(E)-3-(1H-benzimidazol-2-yl)-2-hydroxy-4-methoxy-4-oxobut-2-enyl] 3-methyl-1-benzothiophene-2-carboxylate

[(E)-3-(1H-benzimidazol-2-yl)-2-hydroxy-4-methoxy-4-oxobut-2-enyl] 3-methyl-1-benzothiophene-2-carboxylate (PubChem CID 135620370) has the molecular formula C22H18N2O5S and a molecular weight of 422.46 g/mol. Its IUPAC name is [(E)-3-(1H-benzimidazol-2-yl)-2-hydroxy-4-methoxy-4-oxobut-2-enyl] 3-methyl-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[(E)-3-(1H-benzimidazol-2-yl)-2-hydroxy-4-methoxy-4-oxobut-2-enyl] 3-methyl-1-benzothiophene-2-carboxylate
PubChem CID135620370
Molecular FormulaC22H18N2O5S
Molecular Weight422.46 g/mol
Exact Mass422.09
IUPAC Name[(E)-3-(1H-benzimidazol-2-yl)-2-hydroxy-4-methoxy-4-oxobut-2-enyl] 3-methyl-1-benzothiophene-2-carboxylate
SMILESCOC(=O)/C(=C(/O)COC(=O)c1sc2ccccc2c1C)c1nc2ccccc2[nH]1
InChIInChI=1S/C22H18N2O5S/c1-12-13-7-3-6-10-17(13)30-19(12)22(27)29-11-16(25)18(21(26)28-2)20-23-14-8-4-5-9-15(14)24-20/h3-10,25H,11H2,1-2H3,(H,23,24)/b18-16+
InChIKeyJHXOVYWRXDRVOS-FBMGVBCBSA-N
XLogP4.39
TPSA101.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(E)-3-(1H-benzimidazol-2-yl)-2-hydroxy-4-methoxy-4-oxobut-2-enyl] 3-methyl-1-benzothiophene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(E)-3-(1H-benzimidazol-2-yl)-2-hydroxy-4-methoxy-4-oxobut-2-enyl] 4-butylbenzoate
CID 135620268
methyl (E)-2-(1H-benzimidazol-2-yl)-4-[2-(4-ethoxyphenyl)acetyl]oxy-3-hydroxybut-2-enoate
CID 135557750
methyl (Z)-2-(1H-benzimidazol-2-yl)-4-(2-fluorophenyl)sulfanyl-3-hydroxybut-2-enoate
CID 166435236
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 5-methylthiophene-2-carboxylate
CID 135466317
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 3905005
[(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
methyl (E)-2-(1H-benzimidazol-2-yl)-4-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-3-hydroxybut-2-enoate
CID 135842977
[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 3-methyl-1-benzothiophene-2-carboxylate
CID 8666458
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3,4,5-trimethoxybenzoate
CID 3948705
cyanomethyl 3-methyl-1-benzothiophene-2-carboxylate
CID 8666019
methyl (E)-2-(1H-benzimidazol-2-yl)-4-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enoate
CID 135909004

Frequently Asked Questions

What is the IUPAC name of [(E)-3-(1H-benzimidazol-2-yl)-2-hydroxy-4-methoxy-4-oxobut-2-enyl] 3-methyl-1-benzothiophene-2-carboxylate?
The IUPAC name of [(E)-3-(1H-benzimidazol-2-yl)-2-hydroxy-4-methoxy-4-oxobut-2-enyl] 3-methyl-1-benzothiophene-2-carboxylate (CID 135620370) is [(E)-3-(1H-benzimidazol-2-yl)-2-hydroxy-4-methoxy-4-oxobut-2-enyl] 3-methyl-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [(E)-3-(1H-benzimidazol-2-yl)-2-hydroxy-4-methoxy-4-oxobut-2-enyl] 3-methyl-1-benzothiophene-2-carboxylate?
The canonical SMILES for [(E)-3-(1H-benzimidazol-2-yl)-2-hydroxy-4-methoxy-4-oxobut-2-enyl] 3-methyl-1-benzothiophene-2-carboxylate is COC(=O)/C(=C(/O)COC(=O)c1sc2ccccc2c1C)c1nc2ccccc2[nH]1.
What is the InChIKey of [(E)-3-(1H-benzimidazol-2-yl)-2-hydroxy-4-methoxy-4-oxobut-2-enyl] 3-methyl-1-benzothiophene-2-carboxylate?
The InChIKey is JHXOVYWRXDRVOS-FBMGVBCBSA-N. The full InChI is InChI=1S/C22H18N2O5S/c1-12-13-7-3-6-10-17(13)30-19(12)22(27)29-11-16(25)18(21(26)28-2)20-23-14-8-4-5-9-15(14)24-20/h3-10,25H,11H2,1-2H3,(H,23,24)/b18-16+.
What are the key properties of [(E)-3-(1H-benzimidazol-2-yl)-2-hydroxy-4-methoxy-4-oxobut-2-enyl] 3-methyl-1-benzothiophene-2-carboxylate?
[(E)-3-(1H-benzimidazol-2-yl)-2-hydroxy-4-methoxy-4-oxobut-2-enyl] 3-methyl-1-benzothiophene-2-carboxylate has a molecular weight of 422.46 g/mol, XLogP of 4.39, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-(1H-benzimidazol-2-yl)-2-hydroxy-4-methoxy-4-oxobut-2-enyl] 3-methyl-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 135620370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).