(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate

C17H11BrN2O4S — CID 2651969

IUPAC(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)OCc2nnc(-c3cccs3)o2)oc2ccc(Br)cc12
InChIInChI=1S/C17H11BrN2O4S/c1-9-11-7-10(18)4-5-12(11)23-15(9)17(21)22-8-14-19-20-16(24-14)13-3-2-6-25-13/h2-7H,8H2,1H3
InChIKeyQPYMIIXZWKZUSJ-UHFFFAOYSA-N
MW419.26 g/mol
LogP4.97
Rot. Bonds4

About (5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate

(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate (PubChem CID 2651969) has the molecular formula C17H11BrN2O4S and a molecular weight of 419.26 g/mol. Its IUPAC name is (5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate
PubChem CID2651969
Molecular FormulaC17H11BrN2O4S
Molecular Weight419.26 g/mol
Exact Mass417.96
IUPAC Name(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)OCc2nnc(-c3cccs3)o2)oc2ccc(Br)cc12
InChIInChI=1S/C17H11BrN2O4S/c1-9-11-7-10(18)4-5-12(11)23-15(9)17(21)22-8-14-19-20-16(24-14)13-3-2-6-25-13/h2-7H,8H2,1H3
InChIKeyQPYMIIXZWKZUSJ-UHFFFAOYSA-N
XLogP4.97
TPSA78.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.26
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of (5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate (CID 2651969) is (5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for (5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for (5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate is Cc1c(C(=O)OCc2nnc(-c3cccs3)o2)oc2ccc(Br)cc12.
What is the InChIKey of (5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is QPYMIIXZWKZUSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrN2O4S/c1-9-11-7-10(18)4-5-12(11)23-15(9)17(21)22-8-14-19-20-16(24-14)13-3-2-6-25-13/h2-7H,8H2,1H3.
What are the key properties of (5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate?
(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 419.26 g/mol, XLogP of 4.97, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 2651969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).