3-(5-bromothiophen-3-yl)-2-(2-methoxyphenyl)-3-oxopropanenitrile

C14H10BrNO2S — CID 107962458

IUPAC3-(5-bromothiophen-3-yl)-2-(2-methoxyphenyl)-3-oxopropanenitrile
SMILESCOc1ccccc1C(C#N)C(=O)c1csc(Br)c1
InChIInChI=1S/C14H10BrNO2S/c1-18-12-5-3-2-4-10(12)11(7-16)14(17)9-6-13(15)19-8-9/h2-6,8,11H,1H3
InChIKeyQAUGTFKZRIDAMX-UHFFFAOYSA-N
MW336.21 g/mol
LogP4.01
Rot. Bonds4

About 3-(5-bromothiophen-3-yl)-2-(2-methoxyphenyl)-3-oxopropanenitrile

3-(5-bromothiophen-3-yl)-2-(2-methoxyphenyl)-3-oxopropanenitrile (PubChem CID 107962458) has the molecular formula C14H10BrNO2S and a molecular weight of 336.21 g/mol. Its IUPAC name is 3-(5-bromothiophen-3-yl)-2-(2-methoxyphenyl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(5-bromothiophen-3-yl)-2-(2-methoxyphenyl)-3-oxopropanenitrile
PubChem CID107962458
Molecular FormulaC14H10BrNO2S
Molecular Weight336.21 g/mol
Exact Mass334.96
IUPAC Name3-(5-bromothiophen-3-yl)-2-(2-methoxyphenyl)-3-oxopropanenitrile
SMILESCOc1ccccc1C(C#N)C(=O)c1csc(Br)c1
InChIInChI=1S/C14H10BrNO2S/c1-18-12-5-3-2-4-10(12)11(7-16)14(17)9-6-13(15)19-8-9/h2-6,8,11H,1H3
InChIKeyQAUGTFKZRIDAMX-UHFFFAOYSA-N
XLogP4.01
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.21
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(5-bromothiophen-3-yl)-2-(2-methoxyphenyl)-3-oxopropanenitrile?
The IUPAC name of 3-(5-bromothiophen-3-yl)-2-(2-methoxyphenyl)-3-oxopropanenitrile (CID 107962458) is 3-(5-bromothiophen-3-yl)-2-(2-methoxyphenyl)-3-oxopropanenitrile.
What is the SMILES notation for 3-(5-bromothiophen-3-yl)-2-(2-methoxyphenyl)-3-oxopropanenitrile?
The canonical SMILES for 3-(5-bromothiophen-3-yl)-2-(2-methoxyphenyl)-3-oxopropanenitrile is COc1ccccc1C(C#N)C(=O)c1csc(Br)c1.
What is the InChIKey of 3-(5-bromothiophen-3-yl)-2-(2-methoxyphenyl)-3-oxopropanenitrile?
The InChIKey is QAUGTFKZRIDAMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrNO2S/c1-18-12-5-3-2-4-10(12)11(7-16)14(17)9-6-13(15)19-8-9/h2-6,8,11H,1H3.
What are the key properties of 3-(5-bromothiophen-3-yl)-2-(2-methoxyphenyl)-3-oxopropanenitrile?
3-(5-bromothiophen-3-yl)-2-(2-methoxyphenyl)-3-oxopropanenitrile has a molecular weight of 336.21 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromothiophen-3-yl)-2-(2-methoxyphenyl)-3-oxopropanenitrile is sourced from PubChem (CID 107962458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).