3-[[2-(3-bromothiophen-2-yl)-2-oxoethyl]-(2-methoxyethyl)amino]propanenitrile

C12H15BrN2O2S — CID 55170555

IUPAC3-[[2-(3-bromothiophen-2-yl)-2-oxoethyl]-(2-methoxyethyl)amino]propanenitrile
SMILESCOCCN(CCC#N)CC(=O)c1sccc1Br
InChIInChI=1S/C12H15BrN2O2S/c1-17-7-6-15(5-2-4-14)9-11(16)12-10(13)3-8-18-12/h3,8H,2,5-7,9H2,1H3
InChIKeyJYNQOJCEDLWRLP-UHFFFAOYSA-N
MW331.24 g/mol
LogP2.56
Rot. Bonds8

About 3-[[2-(3-bromothiophen-2-yl)-2-oxoethyl]-(2-methoxyethyl)amino]propanenitrile

3-[[2-(3-bromothiophen-2-yl)-2-oxoethyl]-(2-methoxyethyl)amino]propanenitrile (PubChem CID 55170555) has the molecular formula C12H15BrN2O2S and a molecular weight of 331.24 g/mol. Its IUPAC name is 3-[[2-(3-bromothiophen-2-yl)-2-oxoethyl]-(2-methoxyethyl)amino]propanenitrile.

Molecular Properties

Compound Name3-[[2-(3-bromothiophen-2-yl)-2-oxoethyl]-(2-methoxyethyl)amino]propanenitrile
PubChem CID55170555
Molecular FormulaC12H15BrN2O2S
Molecular Weight331.24 g/mol
Exact Mass330.00
IUPAC Name3-[[2-(3-bromothiophen-2-yl)-2-oxoethyl]-(2-methoxyethyl)amino]propanenitrile
SMILESCOCCN(CCC#N)CC(=O)c1sccc1Br
InChIInChI=1S/C12H15BrN2O2S/c1-17-7-6-15(5-2-4-14)9-11(16)12-10(13)3-8-18-12/h3,8H,2,5-7,9H2,1H3
InChIKeyJYNQOJCEDLWRLP-UHFFFAOYSA-N
XLogP2.56
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.24
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3-bromothiophen-2-yl)-2-oxoethyl]-(2-methoxyethyl)amino]propanenitrile?
The IUPAC name of 3-[[2-(3-bromothiophen-2-yl)-2-oxoethyl]-(2-methoxyethyl)amino]propanenitrile (CID 55170555) is 3-[[2-(3-bromothiophen-2-yl)-2-oxoethyl]-(2-methoxyethyl)amino]propanenitrile.
What is the SMILES notation for 3-[[2-(3-bromothiophen-2-yl)-2-oxoethyl]-(2-methoxyethyl)amino]propanenitrile?
The canonical SMILES for 3-[[2-(3-bromothiophen-2-yl)-2-oxoethyl]-(2-methoxyethyl)amino]propanenitrile is COCCN(CCC#N)CC(=O)c1sccc1Br.
What is the InChIKey of 3-[[2-(3-bromothiophen-2-yl)-2-oxoethyl]-(2-methoxyethyl)amino]propanenitrile?
The InChIKey is JYNQOJCEDLWRLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O2S/c1-17-7-6-15(5-2-4-14)9-11(16)12-10(13)3-8-18-12/h3,8H,2,5-7,9H2,1H3.
What are the key properties of 3-[[2-(3-bromothiophen-2-yl)-2-oxoethyl]-(2-methoxyethyl)amino]propanenitrile?
3-[[2-(3-bromothiophen-2-yl)-2-oxoethyl]-(2-methoxyethyl)amino]propanenitrile has a molecular weight of 331.24 g/mol, XLogP of 2.56, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3-bromothiophen-2-yl)-2-oxoethyl]-(2-methoxyethyl)amino]propanenitrile is sourced from PubChem (CID 55170555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).