ethyl 5-[1-(5-methyl-1,3,4-oxadiazol-2-yl)ethylamino]-1-benzothiophene-2-carboxylate

C16H17N3O3S — CID 56788797

IUPACethyl 5-[1-(5-methyl-1,3,4-oxadiazol-2-yl)ethylamino]-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1cc2cc(NC(C)c3nnc(C)o3)ccc2s1
InChIInChI=1S/C16H17N3O3S/c1-4-21-16(20)14-8-11-7-12(5-6-13(11)23-14)17-9(2)15-19-18-10(3)22-15/h5-9,17H,4H2,1-3H3
InChIKeyKWEQGEXVZFECGR-UHFFFAOYSA-N
MW331.40 g/mol
LogP3.94
Rot. Bonds5

About ethyl 5-[1-(5-methyl-1,3,4-oxadiazol-2-yl)ethylamino]-1-benzothiophene-2-carboxylate

ethyl 5-[1-(5-methyl-1,3,4-oxadiazol-2-yl)ethylamino]-1-benzothiophene-2-carboxylate (PubChem CID 56788797) has the molecular formula C16H17N3O3S and a molecular weight of 331.40 g/mol. Its IUPAC name is ethyl 5-[1-(5-methyl-1,3,4-oxadiazol-2-yl)ethylamino]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[1-(5-methyl-1,3,4-oxadiazol-2-yl)ethylamino]-1-benzothiophene-2-carboxylate
PubChem CID56788797
Molecular FormulaC16H17N3O3S
Molecular Weight331.40 g/mol
Exact Mass331.10
IUPAC Nameethyl 5-[1-(5-methyl-1,3,4-oxadiazol-2-yl)ethylamino]-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1cc2cc(NC(C)c3nnc(C)o3)ccc2s1
InChIInChI=1S/C16H17N3O3S/c1-4-21-16(20)14-8-11-7-12(5-6-13(11)23-14)17-9(2)15-19-18-10(3)22-15/h5-9,17H,4H2,1-3H3
InChIKeyKWEQGEXVZFECGR-UHFFFAOYSA-N
XLogP3.94
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[1-(5-methyl-1,3,4-oxadiazol-2-yl)ethylamino]-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 5-[1-(5-methyl-1,3,4-oxadiazol-2-yl)ethylamino]-1-benzothiophene-2-carboxylate (CID 56788797) is ethyl 5-[1-(5-methyl-1,3,4-oxadiazol-2-yl)ethylamino]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-[1-(5-methyl-1,3,4-oxadiazol-2-yl)ethylamino]-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 5-[1-(5-methyl-1,3,4-oxadiazol-2-yl)ethylamino]-1-benzothiophene-2-carboxylate is CCOC(=O)c1cc2cc(NC(C)c3nnc(C)o3)ccc2s1.
What is the InChIKey of ethyl 5-[1-(5-methyl-1,3,4-oxadiazol-2-yl)ethylamino]-1-benzothiophene-2-carboxylate?
The InChIKey is KWEQGEXVZFECGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3S/c1-4-21-16(20)14-8-11-7-12(5-6-13(11)23-14)17-9(2)15-19-18-10(3)22-15/h5-9,17H,4H2,1-3H3.
What are the key properties of ethyl 5-[1-(5-methyl-1,3,4-oxadiazol-2-yl)ethylamino]-1-benzothiophene-2-carboxylate?
ethyl 5-[1-(5-methyl-1,3,4-oxadiazol-2-yl)ethylamino]-1-benzothiophene-2-carboxylate has a molecular weight of 331.40 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[1-(5-methyl-1,3,4-oxadiazol-2-yl)ethylamino]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 56788797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).