ethyl 5-bromo-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxylate

C20H15BrN2O4S — CID 47004034

IUPACethyl 5-bromo-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccc(Br)cc2c1CSc1nnc(-c2ccccc2)o1
InChIInChI=1S/C20H15BrN2O4S/c1-2-25-19(24)17-15(14-10-13(21)8-9-16(14)26-17)11-28-20-23-22-18(27-20)12-6-4-3-5-7-12/h3-10H,2,11H2,1H3
InChIKeyHOYLKPWGOOUEMU-UHFFFAOYSA-N
MW459.32 g/mol
LogP5.71
Rot. Bonds6

About ethyl 5-bromo-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxylate

ethyl 5-bromo-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxylate (PubChem CID 47004034) has the molecular formula C20H15BrN2O4S and a molecular weight of 459.32 g/mol. Its IUPAC name is ethyl 5-bromo-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-bromo-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxylate
PubChem CID47004034
Molecular FormulaC20H15BrN2O4S
Molecular Weight459.32 g/mol
Exact Mass457.99
IUPAC Nameethyl 5-bromo-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccc(Br)cc2c1CSc1nnc(-c2ccccc2)o1
InChIInChI=1S/C20H15BrN2O4S/c1-2-25-19(24)17-15(14-10-13(21)8-9-16(14)26-17)11-28-20-23-22-18(27-20)12-6-4-3-5-7-12/h3-10H,2,11H2,1H3
InChIKeyHOYLKPWGOOUEMU-UHFFFAOYSA-N
XLogP5.71
TPSA78.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.32
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromo-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl 5-bromo-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxylate (CID 47004034) is ethyl 5-bromo-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 5-bromo-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 5-bromo-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxylate is CCOC(=O)c1oc2ccc(Br)cc2c1CSc1nnc(-c2ccccc2)o1.
What is the InChIKey of ethyl 5-bromo-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxylate?
The InChIKey is HOYLKPWGOOUEMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrN2O4S/c1-2-25-19(24)17-15(14-10-13(21)8-9-16(14)26-17)11-28-20-23-22-18(27-20)12-6-4-3-5-7-12/h3-10H,2,11H2,1H3.
What are the key properties of ethyl 5-bromo-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxylate?
ethyl 5-bromo-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxylate has a molecular weight of 459.32 g/mol, XLogP of 5.71, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-bromo-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxylate is sourced from PubChem (CID 47004034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).