3-(5-bromo-4-methylthiophen-2-yl)-2-(4-methoxyphenyl)-3-oxopropanenitrile

C15H12BrNO2S — CID 79990794

IUPAC3-(5-bromo-4-methylthiophen-2-yl)-2-(4-methoxyphenyl)-3-oxopropanenitrile
SMILESCOc1ccc(C(C#N)C(=O)c2cc(C)c(Br)s2)cc1
InChIInChI=1S/C15H12BrNO2S/c1-9-7-13(20-15(9)16)14(18)12(8-17)10-3-5-11(19-2)6-4-10/h3-7,12H,1-2H3
InChIKeySBAOCRPNWDIOAF-UHFFFAOYSA-N
MW350.24 g/mol
LogP4.32
Rot. Bonds4

About 3-(5-bromo-4-methylthiophen-2-yl)-2-(4-methoxyphenyl)-3-oxopropanenitrile

3-(5-bromo-4-methylthiophen-2-yl)-2-(4-methoxyphenyl)-3-oxopropanenitrile (PubChem CID 79990794) has the molecular formula C15H12BrNO2S and a molecular weight of 350.24 g/mol. Its IUPAC name is 3-(5-bromo-4-methylthiophen-2-yl)-2-(4-methoxyphenyl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(5-bromo-4-methylthiophen-2-yl)-2-(4-methoxyphenyl)-3-oxopropanenitrile
PubChem CID79990794
Molecular FormulaC15H12BrNO2S
Molecular Weight350.24 g/mol
Exact Mass348.98
IUPAC Name3-(5-bromo-4-methylthiophen-2-yl)-2-(4-methoxyphenyl)-3-oxopropanenitrile
SMILESCOc1ccc(C(C#N)C(=O)c2cc(C)c(Br)s2)cc1
InChIInChI=1S/C15H12BrNO2S/c1-9-7-13(20-15(9)16)14(18)12(8-17)10-3-5-11(19-2)6-4-10/h3-7,12H,1-2H3
InChIKeySBAOCRPNWDIOAF-UHFFFAOYSA-N
XLogP4.32
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.24
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(5-bromo-4-methylthiophen-2-yl)-3-oxo-2-(4-propan-2-ylphenyl)propanenitrile
CID 79977531
3-(5-bromo-4-methylthiophen-2-yl)-2-(5-chloro-2-methoxyphenyl)-3-oxopropanenitrile
CID 79978510
3-(4,5-dimethylthiophen-2-yl)-2-(4-fluorophenyl)-3-oxopropanenitrile
CID 65239105
2-(4-methoxyphenyl)-3-oxobutanenitrile
CID 159061964
(2-bromo-4-methoxyphenyl)-(5-bromo-4-methylthiophen-2-yl)methanone
CID 79982159
(2S)-3-(4-methoxyphenyl)-3-oxo-2-phenylpropanenitrile
CID 682096
3-(2,6-dichlorophenyl)-2-(4-methoxyphenyl)-3-oxopropanenitrile
CID 43334354
2-bromo-5-[chloro-(4-methoxyphenyl)methyl]-3-methylthiophene
CID 79997174
4-ethyl-2-(4-methoxyphenyl)-3-oxohexanenitrile
CID 43334322
(5-bromo-4-methylthiophen-2-yl)-(4-methoxyphenyl)methanamine
CID 79981203
2-(4-methoxyphenyl)-3-(1-methylimidazol-4-yl)-3-oxopropanenitrile
CID 114022657
ethyl 2-cyano-2-(6-methoxynaphthalen-2-yl)acetate
CID 135011770

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-4-methylthiophen-2-yl)-2-(4-methoxyphenyl)-3-oxopropanenitrile?
The IUPAC name of 3-(5-bromo-4-methylthiophen-2-yl)-2-(4-methoxyphenyl)-3-oxopropanenitrile (CID 79990794) is 3-(5-bromo-4-methylthiophen-2-yl)-2-(4-methoxyphenyl)-3-oxopropanenitrile.
What is the SMILES notation for 3-(5-bromo-4-methylthiophen-2-yl)-2-(4-methoxyphenyl)-3-oxopropanenitrile?
The canonical SMILES for 3-(5-bromo-4-methylthiophen-2-yl)-2-(4-methoxyphenyl)-3-oxopropanenitrile is COc1ccc(C(C#N)C(=O)c2cc(C)c(Br)s2)cc1.
What is the InChIKey of 3-(5-bromo-4-methylthiophen-2-yl)-2-(4-methoxyphenyl)-3-oxopropanenitrile?
The InChIKey is SBAOCRPNWDIOAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrNO2S/c1-9-7-13(20-15(9)16)14(18)12(8-17)10-3-5-11(19-2)6-4-10/h3-7,12H,1-2H3.
What are the key properties of 3-(5-bromo-4-methylthiophen-2-yl)-2-(4-methoxyphenyl)-3-oxopropanenitrile?
3-(5-bromo-4-methylthiophen-2-yl)-2-(4-methoxyphenyl)-3-oxopropanenitrile has a molecular weight of 350.24 g/mol, XLogP of 4.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-4-methylthiophen-2-yl)-2-(4-methoxyphenyl)-3-oxopropanenitrile is sourced from PubChem (CID 79990794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).