ethyl 3-[[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetyl]oxymethyl]-1-benzofuran-2-carboxylate

C18H18N2O6S — CID 55999734

IUPACethyl 3-[[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetyl]oxymethyl]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccccc2c1COC(=O)CSCc1noc(C)n1
InChIInChI=1S/C18H18N2O6S/c1-3-23-18(22)17-13(12-6-4-5-7-14(12)25-17)8-24-16(21)10-27-9-15-19-11(2)26-20-15/h4-7H,3,8-10H2,1-2H3
InChIKeyFVHGPGBKBDZTLI-UHFFFAOYSA-N
MW390.42 g/mol
LogP3.28
Rot. Bonds8

About ethyl 3-[[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetyl]oxymethyl]-1-benzofuran-2-carboxylate

ethyl 3-[[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetyl]oxymethyl]-1-benzofuran-2-carboxylate (PubChem CID 55999734) has the molecular formula C18H18N2O6S and a molecular weight of 390.42 g/mol. Its IUPAC name is ethyl 3-[[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetyl]oxymethyl]-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetyl]oxymethyl]-1-benzofuran-2-carboxylate
PubChem CID55999734
Molecular FormulaC18H18N2O6S
Molecular Weight390.42 g/mol
Exact Mass390.09
IUPAC Nameethyl 3-[[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetyl]oxymethyl]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccccc2c1COC(=O)CSCc1noc(C)n1
InChIInChI=1S/C18H18N2O6S/c1-3-23-18(22)17-13(12-6-4-5-7-14(12)25-17)8-24-16(21)10-27-9-15-19-11(2)26-20-15/h4-7H,3,8-10H2,1-2H3
InChIKeyFVHGPGBKBDZTLI-UHFFFAOYSA-N
XLogP3.28
TPSA104.66 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 3-[[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetyl]oxymethyl]-1-benzofuran-2-carboxylate with MolForge

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Related Compounds

3-methyl-N'-[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetyl]-1-benzofuran-2-carbohydrazide
CID 55789166
ethyl 3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]oxymethyl]-1-benzofuran-2-carboxylate
CID 8510356
ethyl 3-[(4-methoxybenzoyl)oxymethyl]-1-benzofuran-2-carboxylate
CID 16560150
ethyl 3-[(5-methylfuran-2-carbonyl)oxymethyl]-1-benzofuran-2-carboxylate
CID 8531697
ethyl 3-[[2-(4-chlorophenoxy)acetyl]oxymethyl]-1-benzofuran-2-carboxylate
CID 16560190
ethyl 3-[3-(2-methoxyphenyl)propanoyloxymethyl]-1-benzofuran-2-carboxylate
CID 16560398
ethyl 3-[[2-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]acetyl]oxymethyl]-1-benzofuran-2-carboxylate
CID 16560657
ethyl 3-[[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]oxymethyl]-1-benzofuran-2-carboxylate
CID 9478350
ethyl 3-[(5-methylthiophene-2-carbonyl)oxymethyl]-1-benzofuran-2-carboxylate
CID 16560148
ethyl 3-[[4-(hydroxymethyl)benzoyl]oxymethyl]-1-benzofuran-2-carboxylate
CID 8535590
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetate
CID 55734584
ethyl 3-[[2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]oxymethyl]-1-benzofuran-2-carboxylate
CID 8566763

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetyl]oxymethyl]-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl 3-[[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetyl]oxymethyl]-1-benzofuran-2-carboxylate (CID 55999734) is ethyl 3-[[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetyl]oxymethyl]-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 3-[[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetyl]oxymethyl]-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 3-[[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetyl]oxymethyl]-1-benzofuran-2-carboxylate is CCOC(=O)c1oc2ccccc2c1COC(=O)CSCc1noc(C)n1.
What is the InChIKey of ethyl 3-[[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetyl]oxymethyl]-1-benzofuran-2-carboxylate?
The InChIKey is FVHGPGBKBDZTLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O6S/c1-3-23-18(22)17-13(12-6-4-5-7-14(12)25-17)8-24-16(21)10-27-9-15-19-11(2)26-20-15/h4-7H,3,8-10H2,1-2H3.
What are the key properties of ethyl 3-[[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetyl]oxymethyl]-1-benzofuran-2-carboxylate?
ethyl 3-[[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetyl]oxymethyl]-1-benzofuran-2-carboxylate has a molecular weight of 390.42 g/mol, XLogP of 3.28, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetyl]oxymethyl]-1-benzofuran-2-carboxylate is sourced from PubChem (CID 55999734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).