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

C14H10BrNO2S — CID 55240688

IUPAC3-(3-bromothiophen-2-yl)-2-(3-methoxyphenyl)-3-oxopropanenitrile
SMILESCOc1cccc(C(C#N)C(=O)c2sccc2Br)c1
InChIInChI=1S/C14H10BrNO2S/c1-18-10-4-2-3-9(7-10)11(8-16)13(17)14-12(15)5-6-19-14/h2-7,11H,1H3
InChIKeyFJLVCGJFOHPVGK-UHFFFAOYSA-N
MW336.21 g/mol
LogP4.01
Rot. Bonds4

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

3-(3-bromothiophen-2-yl)-2-(3-methoxyphenyl)-3-oxopropanenitrile (PubChem CID 55240688) has the molecular formula C14H10BrNO2S and a molecular weight of 336.21 g/mol. Its IUPAC name is 3-(3-bromothiophen-2-yl)-2-(3-methoxyphenyl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(3-bromothiophen-2-yl)-2-(3-methoxyphenyl)-3-oxopropanenitrile
PubChem CID55240688
Molecular FormulaC14H10BrNO2S
Molecular Weight336.21 g/mol
Exact Mass334.96
IUPAC Name3-(3-bromothiophen-2-yl)-2-(3-methoxyphenyl)-3-oxopropanenitrile
SMILESCOc1cccc(C(C#N)C(=O)c2sccc2Br)c1
InChIInChI=1S/C14H10BrNO2S/c1-18-10-4-2-3-9(7-10)11(8-16)13(17)14-12(15)5-6-19-14/h2-7,11H,1H3
InChIKeyFJLVCGJFOHPVGK-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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Related Compounds

3-(3-bromo-2-fluorophenyl)-2-(3-methoxyphenyl)-3-oxopropanenitrile
CID 107955248
(2S)-2-(3-methoxyphenyl)-3-oxobutanenitrile
CID 6928256
3-(5-bromo-2-fluorophenyl)-2-(3-methoxyphenyl)-3-oxopropanenitrile
CID 61262742
2-(3-methoxyphenyl)-4-methyl-3-oxopentanenitrile
CID 61262930
3-(2,3-dimethylphenyl)-2-(3-methoxyphenyl)-3-oxopropanenitrile
CID 61264032
2-(3-methoxyphenyl)-4,4-dimethyl-3-oxopentanenitrile
CID 61262926
(2R)-4,4,4-trifluoro-2-(3-methoxyphenyl)-3-oxobutanenitrile
CID 86318932
2-(3-chlorophenyl)-3-(3-methoxyphenyl)-3-oxopropanenitrile
CID 43156780
3-(3-bromothiophen-2-yl)-2-(2-chlorophenyl)-3-oxopropanenitrile
CID 63797408
2-(3-methoxyphenyl)-5,5-dimethyl-3-oxohexanenitrile
CID 61264033
2-(3-bromothiophene-2-carbonyl)propanedinitrile
CID 79169765
2-(3-methoxyphenyl)-3-oxo-4-propylheptanenitrile
CID 82984266

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromothiophen-2-yl)-2-(3-methoxyphenyl)-3-oxopropanenitrile?
The IUPAC name of 3-(3-bromothiophen-2-yl)-2-(3-methoxyphenyl)-3-oxopropanenitrile (CID 55240688) is 3-(3-bromothiophen-2-yl)-2-(3-methoxyphenyl)-3-oxopropanenitrile.
What is the SMILES notation for 3-(3-bromothiophen-2-yl)-2-(3-methoxyphenyl)-3-oxopropanenitrile?
The canonical SMILES for 3-(3-bromothiophen-2-yl)-2-(3-methoxyphenyl)-3-oxopropanenitrile is COc1cccc(C(C#N)C(=O)c2sccc2Br)c1.
What is the InChIKey of 3-(3-bromothiophen-2-yl)-2-(3-methoxyphenyl)-3-oxopropanenitrile?
The InChIKey is FJLVCGJFOHPVGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrNO2S/c1-18-10-4-2-3-9(7-10)11(8-16)13(17)14-12(15)5-6-19-14/h2-7,11H,1H3.
What are the key properties of 3-(3-bromothiophen-2-yl)-2-(3-methoxyphenyl)-3-oxopropanenitrile?
3-(3-bromothiophen-2-yl)-2-(3-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-(3-bromothiophen-2-yl)-2-(3-methoxyphenyl)-3-oxopropanenitrile is sourced from PubChem (CID 55240688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).