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

C17H12N2O4S — CID 2651936

IUPAC(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl 3-methyl-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)OCc2nnc(-c3cccs3)o2)oc2ccccc12
InChIInChI=1S/C17H12N2O4S/c1-10-11-5-2-3-6-12(11)22-15(10)17(20)21-9-14-18-19-16(23-14)13-7-4-8-24-13/h2-8H,9H2,1H3
InChIKeyDZQCXZYZLNCUNY-UHFFFAOYSA-N
MW340.36 g/mol
LogP4.21
Rot. Bonds4

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

(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl 3-methyl-1-benzofuran-2-carboxylate (PubChem CID 2651936) has the molecular formula C17H12N2O4S and a molecular weight of 340.36 g/mol. Its IUPAC name is (5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl 3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl 3-methyl-1-benzofuran-2-carboxylate
PubChem CID2651936
Molecular FormulaC17H12N2O4S
Molecular Weight340.36 g/mol
Exact Mass340.05
IUPAC Name(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl 3-methyl-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)OCc2nnc(-c3cccs3)o2)oc2ccccc12
InChIInChI=1S/C17H12N2O4S/c1-10-11-5-2-3-6-12(11)22-15(10)17(20)21-9-14-18-19-16(23-14)13-7-4-8-24-13/h2-8H,9H2,1H3
InChIKeyDZQCXZYZLNCUNY-UHFFFAOYSA-N
XLogP4.21
TPSA78.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.36
LogP ≤ 54.21
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 3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of (5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl 3-methyl-1-benzofuran-2-carboxylate (CID 2651936) is (5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl 3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for (5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl 3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for (5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl 3-methyl-1-benzofuran-2-carboxylate is Cc1c(C(=O)OCc2nnc(-c3cccs3)o2)oc2ccccc12.
What is the InChIKey of (5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl 3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is DZQCXZYZLNCUNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O4S/c1-10-11-5-2-3-6-12(11)22-15(10)17(20)21-9-14-18-19-16(23-14)13-7-4-8-24-13/h2-8H,9H2,1H3.
What are the key properties of (5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl 3-methyl-1-benzofuran-2-carboxylate?
(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl 3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 340.36 g/mol, XLogP of 4.21, 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 3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 2651936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).