3-(N-[2-(5-bromothiophen-2-yl)-2-oxoethyl]anilino)propanenitrile

C15H13BrN2OS — CID 60679689

IUPAC3-(N-[2-(5-bromothiophen-2-yl)-2-oxoethyl]anilino)propanenitrile
SMILESN#CCCN(CC(=O)c1ccc(Br)s1)c1ccccc1
InChIInChI=1S/C15H13BrN2OS/c16-15-8-7-14(20-15)13(19)11-18(10-4-9-17)12-5-2-1-3-6-12/h1-3,5-8H,4,10-11H2
InChIKeyQPSIBKNKAHWPIR-UHFFFAOYSA-N
MW349.25 g/mol
LogP4.11
Rot. Bonds6

About 3-(N-[2-(5-bromothiophen-2-yl)-2-oxoethyl]anilino)propanenitrile

3-(N-[2-(5-bromothiophen-2-yl)-2-oxoethyl]anilino)propanenitrile (PubChem CID 60679689) has the molecular formula C15H13BrN2OS and a molecular weight of 349.25 g/mol. Its IUPAC name is 3-(N-[2-(5-bromothiophen-2-yl)-2-oxoethyl]anilino)propanenitrile.

Molecular Properties

Compound Name3-(N-[2-(5-bromothiophen-2-yl)-2-oxoethyl]anilino)propanenitrile
PubChem CID60679689
Molecular FormulaC15H13BrN2OS
Molecular Weight349.25 g/mol
Exact Mass347.99
IUPAC Name3-(N-[2-(5-bromothiophen-2-yl)-2-oxoethyl]anilino)propanenitrile
SMILESN#CCCN(CC(=O)c1ccc(Br)s1)c1ccccc1
InChIInChI=1S/C15H13BrN2OS/c16-15-8-7-14(20-15)13(19)11-18(10-4-9-17)12-5-2-1-3-6-12/h1-3,5-8H,4,10-11H2
InChIKeyQPSIBKNKAHWPIR-UHFFFAOYSA-N
XLogP4.11
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.25
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(N-[2-(5-bromothiophen-2-yl)-2-oxoethyl]anilino)propanenitrile?
The IUPAC name of 3-(N-[2-(5-bromothiophen-2-yl)-2-oxoethyl]anilino)propanenitrile (CID 60679689) is 3-(N-[2-(5-bromothiophen-2-yl)-2-oxoethyl]anilino)propanenitrile.
What is the SMILES notation for 3-(N-[2-(5-bromothiophen-2-yl)-2-oxoethyl]anilino)propanenitrile?
The canonical SMILES for 3-(N-[2-(5-bromothiophen-2-yl)-2-oxoethyl]anilino)propanenitrile is N#CCCN(CC(=O)c1ccc(Br)s1)c1ccccc1.
What is the InChIKey of 3-(N-[2-(5-bromothiophen-2-yl)-2-oxoethyl]anilino)propanenitrile?
The InChIKey is QPSIBKNKAHWPIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2OS/c16-15-8-7-14(20-15)13(19)11-18(10-4-9-17)12-5-2-1-3-6-12/h1-3,5-8H,4,10-11H2.
What are the key properties of 3-(N-[2-(5-bromothiophen-2-yl)-2-oxoethyl]anilino)propanenitrile?
3-(N-[2-(5-bromothiophen-2-yl)-2-oxoethyl]anilino)propanenitrile has a molecular weight of 349.25 g/mol, XLogP of 4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-[2-(5-bromothiophen-2-yl)-2-oxoethyl]anilino)propanenitrile is sourced from PubChem (CID 60679689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).