(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 3-methoxy-4-phenylmethoxybenzoate

C22H18N2O5S — CID 55356009

IUPAC(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 3-methoxy-4-phenylmethoxybenzoate
SMILESCOc1cc(C(=O)OCc2nc(-c3cccs3)no2)ccc1OCc1ccccc1
InChIInChI=1S/C22H18N2O5S/c1-26-18-12-16(9-10-17(18)27-13-15-6-3-2-4-7-15)22(25)28-14-20-23-21(24-29-20)19-8-5-11-30-19/h2-12H,13-14H2,1H3
InChIKeyIFKSVHBSRVKQSZ-UHFFFAOYSA-N
MW422.46 g/mol
LogP4.74
Rot. Bonds8

About (3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 3-methoxy-4-phenylmethoxybenzoate

(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 3-methoxy-4-phenylmethoxybenzoate (PubChem CID 55356009) has the molecular formula C22H18N2O5S and a molecular weight of 422.46 g/mol. Its IUPAC name is (3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 3-methoxy-4-phenylmethoxybenzoate.

Molecular Properties

Compound Name(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 3-methoxy-4-phenylmethoxybenzoate
PubChem CID55356009
Molecular FormulaC22H18N2O5S
Molecular Weight422.46 g/mol
Exact Mass422.09
IUPAC Name(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 3-methoxy-4-phenylmethoxybenzoate
SMILESCOc1cc(C(=O)OCc2nc(-c3cccs3)no2)ccc1OCc1ccccc1
InChIInChI=1S/C22H18N2O5S/c1-26-18-12-16(9-10-17(18)27-13-15-6-3-2-4-7-15)22(25)28-14-20-23-21(24-29-20)19-8-5-11-30-19/h2-12H,13-14H2,1H3
InChIKeyIFKSVHBSRVKQSZ-UHFFFAOYSA-N
XLogP4.74
TPSA83.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3,4-dimethoxybenzoate
CID 40747862
(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 4-methylsulfanylbenzoate
CID 8508147
(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 3-[(2-methoxyphenyl)sulfamoyl]benzoate
CID 43039120
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-ethoxy-3-methoxybenzoate
CID 16516071
(2R)-2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methoxy]propanoic acid
CID 104875022
[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[(4-fluorophenyl)methoxy]benzoate
CID 29362114
[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-fluoro-4-methoxybenzoate
CID 8702810
(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8511487
(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 4-[(2,6-dimethylmorpholin-4-yl)methyl]benzoate
CID 55734871
(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate
CID 8838113
3-methoxy-4-(3-methylbutoxy)-N'-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]benzohydrazide
CID 31724259
prop-2-ynyl 3-methoxy-4-phenylmethoxybenzoate
CID 91681830

Frequently Asked Questions

What is the IUPAC name of (3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 3-methoxy-4-phenylmethoxybenzoate?
The IUPAC name of (3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 3-methoxy-4-phenylmethoxybenzoate (CID 55356009) is (3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 3-methoxy-4-phenylmethoxybenzoate.
What is the SMILES notation for (3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 3-methoxy-4-phenylmethoxybenzoate?
The canonical SMILES for (3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 3-methoxy-4-phenylmethoxybenzoate is COc1cc(C(=O)OCc2nc(-c3cccs3)no2)ccc1OCc1ccccc1.
What is the InChIKey of (3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 3-methoxy-4-phenylmethoxybenzoate?
The InChIKey is IFKSVHBSRVKQSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O5S/c1-26-18-12-16(9-10-17(18)27-13-15-6-3-2-4-7-15)22(25)28-14-20-23-21(24-29-20)19-8-5-11-30-19/h2-12H,13-14H2,1H3.
What are the key properties of (3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 3-methoxy-4-phenylmethoxybenzoate?
(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 3-methoxy-4-phenylmethoxybenzoate has a molecular weight of 422.46 g/mol, XLogP of 4.74, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 3-methoxy-4-phenylmethoxybenzoate is sourced from PubChem (CID 55356009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).