3-amino-6-bromo-N-(1,2,4-oxadiazol-3-ylmethyl)-1-benzothiophene-2-carboxamide

C12H9BrN4O2S — CID 106410197

IUPAC3-amino-6-bromo-N-(1,2,4-oxadiazol-3-ylmethyl)-1-benzothiophene-2-carboxamide
SMILESNc1c(C(=O)NCc2ncon2)sc2cc(Br)ccc12
InChIInChI=1S/C12H9BrN4O2S/c13-6-1-2-7-8(3-6)20-11(10(7)14)12(18)15-4-9-16-5-19-17-9/h1-3,5H,4,14H2,(H,15,18)
InChIKeyCUVBXIZELAZKDV-UHFFFAOYSA-N
MW353.20 g/mol
LogP2.56
Rot. Bonds3

About 3-amino-6-bromo-N-(1,2,4-oxadiazol-3-ylmethyl)-1-benzothiophene-2-carboxamide

3-amino-6-bromo-N-(1,2,4-oxadiazol-3-ylmethyl)-1-benzothiophene-2-carboxamide (PubChem CID 106410197) has the molecular formula C12H9BrN4O2S and a molecular weight of 353.20 g/mol. Its IUPAC name is 3-amino-6-bromo-N-(1,2,4-oxadiazol-3-ylmethyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-amino-6-bromo-N-(1,2,4-oxadiazol-3-ylmethyl)-1-benzothiophene-2-carboxamide
PubChem CID106410197
Molecular FormulaC12H9BrN4O2S
Molecular Weight353.20 g/mol
Exact Mass351.96
IUPAC Name3-amino-6-bromo-N-(1,2,4-oxadiazol-3-ylmethyl)-1-benzothiophene-2-carboxamide
SMILESNc1c(C(=O)NCc2ncon2)sc2cc(Br)ccc12
InChIInChI=1S/C12H9BrN4O2S/c13-6-1-2-7-8(3-6)20-11(10(7)14)12(18)15-4-9-16-5-19-17-9/h1-3,5H,4,14H2,(H,15,18)
InChIKeyCUVBXIZELAZKDV-UHFFFAOYSA-N
XLogP2.56
TPSA94.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.20
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-amino-5-bromo-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-1-benzothiophene-2-carboxamide
CID 106410237
3-amino-N-(2-amino-2-oxoethyl)-6-bromo-1-benzothiophene-2-carboxamide
CID 114907674
3-amino-6-bromo-N-(2-methylsulfanylethyl)-1-benzothiophene-2-carboxamide
CID 114907967
3-amino-6-bromo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1-benzothiophene-2-carboxamide
CID 114907911
3-amino-6-bromo-N-(3-methylsulfanylpropyl)-1-benzothiophene-2-carboxamide
CID 114907968
5-bromo-2-methyl-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide
CID 106399961
3-amino-6-bromo-N-(oxan-4-ylmethyl)-1-benzothiophene-2-carboxamide
CID 114907958
3-amino-6-bromo-N-[2-(methylsulfamoyl)ethyl]-1-benzothiophene-2-carboxamide
CID 106342970
3-amino-6-bromo-N-[3-(ethylamino)-3-oxopropyl]-1-benzothiophene-2-carboxamide
CID 114908087
3-amino-6-bromo-N-(4-hydroxy-2,2-dimethylbutyl)-1-benzothiophene-2-carboxamide
CID 106149667
3-amino-6-bromo-N-(thian-4-ylmethyl)-1-benzothiophene-2-carboxamide
CID 114908127
5-bromo-N-(1,2,4-oxadiazol-3-ylmethyl)pyridine-2-carboxamide
CID 106399959

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-bromo-N-(1,2,4-oxadiazol-3-ylmethyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-amino-6-bromo-N-(1,2,4-oxadiazol-3-ylmethyl)-1-benzothiophene-2-carboxamide (CID 106410197) is 3-amino-6-bromo-N-(1,2,4-oxadiazol-3-ylmethyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-amino-6-bromo-N-(1,2,4-oxadiazol-3-ylmethyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-amino-6-bromo-N-(1,2,4-oxadiazol-3-ylmethyl)-1-benzothiophene-2-carboxamide is Nc1c(C(=O)NCc2ncon2)sc2cc(Br)ccc12.
What is the InChIKey of 3-amino-6-bromo-N-(1,2,4-oxadiazol-3-ylmethyl)-1-benzothiophene-2-carboxamide?
The InChIKey is CUVBXIZELAZKDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN4O2S/c13-6-1-2-7-8(3-6)20-11(10(7)14)12(18)15-4-9-16-5-19-17-9/h1-3,5H,4,14H2,(H,15,18).
What are the key properties of 3-amino-6-bromo-N-(1,2,4-oxadiazol-3-ylmethyl)-1-benzothiophene-2-carboxamide?
3-amino-6-bromo-N-(1,2,4-oxadiazol-3-ylmethyl)-1-benzothiophene-2-carboxamide has a molecular weight of 353.20 g/mol, XLogP of 2.56, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-bromo-N-(1,2,4-oxadiazol-3-ylmethyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 106410197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).