[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 5-chlorothiophene-2-carboxylate

C17H15ClN2O6S — CID 7146445

IUPAC[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 5-chlorothiophene-2-carboxylate
SMILESCOc1cc(-c2nnc(COC(=O)c3ccc(Cl)s3)o2)cc(OC)c1OC
InChIInChI=1S/C17H15ClN2O6S/c1-22-10-6-9(7-11(23-2)15(10)24-3)16-20-19-14(26-16)8-25-17(21)12-4-5-13(18)27-12/h4-7H,8H2,1-3H3
InChIKeyVWYHBGGIRSRMHH-UHFFFAOYSA-N
MW410.84 g/mol
LogP3.83
Rot. Bonds7

About [5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 5-chlorothiophene-2-carboxylate

[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 5-chlorothiophene-2-carboxylate (PubChem CID 7146445) has the molecular formula C17H15ClN2O6S and a molecular weight of 410.84 g/mol. Its IUPAC name is [5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 5-chlorothiophene-2-carboxylate.

Molecular Properties

Compound Name[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 5-chlorothiophene-2-carboxylate
PubChem CID7146445
Molecular FormulaC17H15ClN2O6S
Molecular Weight410.84 g/mol
Exact Mass410.03
IUPAC Name[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 5-chlorothiophene-2-carboxylate
SMILESCOc1cc(-c2nnc(COC(=O)c3ccc(Cl)s3)o2)cc(OC)c1OC
InChIInChI=1S/C17H15ClN2O6S/c1-22-10-6-9(7-11(23-2)15(10)24-3)16-20-19-14(26-16)8-25-17(21)12-4-5-13(18)27-12/h4-7H,8H2,1-3H3
InChIKeyVWYHBGGIRSRMHH-UHFFFAOYSA-N
XLogP3.83
TPSA92.91 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.84
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze [5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 5-chlorothiophene-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

[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 4-hydroxybenzoate
CID 7477680
[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 4-methylbenzoate
CID 7971468
[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 5-methylfuran-2-carboxylate
CID 25102415
[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 3,4-dimethylbenzoate
CID 7793900
[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 2,4,5-trimethylfuran-3-carboxylate
CID 27189410
[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 2-hydroxy-4-methylbenzoate
CID 7567448
[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 2,4-difluorobenzoate
CID 7951432
[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 1H-indazole-3-carboxylate
CID 7372505
[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 2-fluoro-4-methoxybenzoate
CID 7887694
[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoate
CID 55530941
[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 2-ethoxypyridine-3-carboxylate
CID 55315243
[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 35792891

Frequently Asked Questions

What is the IUPAC name of [5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 5-chlorothiophene-2-carboxylate?
The IUPAC name of [5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 5-chlorothiophene-2-carboxylate (CID 7146445) is [5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 5-chlorothiophene-2-carboxylate.
What is the SMILES notation for [5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 5-chlorothiophene-2-carboxylate?
The canonical SMILES for [5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 5-chlorothiophene-2-carboxylate is COc1cc(-c2nnc(COC(=O)c3ccc(Cl)s3)o2)cc(OC)c1OC.
What is the InChIKey of [5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 5-chlorothiophene-2-carboxylate?
The InChIKey is VWYHBGGIRSRMHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O6S/c1-22-10-6-9(7-11(23-2)15(10)24-3)16-20-19-14(26-16)8-25-17(21)12-4-5-13(18)27-12/h4-7H,8H2,1-3H3.
What are the key properties of [5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 5-chlorothiophene-2-carboxylate?
[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 5-chlorothiophene-2-carboxylate has a molecular weight of 410.84 g/mol, XLogP of 3.83, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 5-chlorothiophene-2-carboxylate is sourced from PubChem (CID 7146445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).