3-(5-bromo-4-methylthiophen-2-yl)-3-oxo-2-(4-propan-2-ylphenyl)propanenitrile

C17H16BrNOS — CID 79977531

IUPAC3-(5-bromo-4-methylthiophen-2-yl)-3-oxo-2-(4-propan-2-ylphenyl)propanenitrile
SMILESCc1cc(C(=O)C(C#N)c2ccc(C(C)C)cc2)sc1Br
InChIInChI=1S/C17H16BrNOS/c1-10(2)12-4-6-13(7-5-12)14(9-19)16(20)15-8-11(3)17(18)21-15/h4-8,10,14H,1-3H3
InChIKeyAAWGYQIKDQSPNJ-UHFFFAOYSA-N
MW362.29 g/mol
LogP5.43
Rot. Bonds4

About 3-(5-bromo-4-methylthiophen-2-yl)-3-oxo-2-(4-propan-2-ylphenyl)propanenitrile

3-(5-bromo-4-methylthiophen-2-yl)-3-oxo-2-(4-propan-2-ylphenyl)propanenitrile (PubChem CID 79977531) has the molecular formula C17H16BrNOS and a molecular weight of 362.29 g/mol. Its IUPAC name is 3-(5-bromo-4-methylthiophen-2-yl)-3-oxo-2-(4-propan-2-ylphenyl)propanenitrile.

Molecular Properties

Compound Name3-(5-bromo-4-methylthiophen-2-yl)-3-oxo-2-(4-propan-2-ylphenyl)propanenitrile
PubChem CID79977531
Molecular FormulaC17H16BrNOS
Molecular Weight362.29 g/mol
Exact Mass361.01
IUPAC Name3-(5-bromo-4-methylthiophen-2-yl)-3-oxo-2-(4-propan-2-ylphenyl)propanenitrile
SMILESCc1cc(C(=O)C(C#N)c2ccc(C(C)C)cc2)sc1Br
InChIInChI=1S/C17H16BrNOS/c1-10(2)12-4-6-13(7-5-12)14(9-19)16(20)15-8-11(3)17(18)21-15/h4-8,10,14H,1-3H3
InChIKeyAAWGYQIKDQSPNJ-UHFFFAOYSA-N
XLogP5.43
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.29
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(5-bromo-4-methylthiophen-2-yl)-2-(4-methoxyphenyl)-3-oxopropanenitrile
CID 79990794
3-(4,5-dimethylthiophen-2-yl)-2-(4-fluorophenyl)-3-oxopropanenitrile
CID 65239105
3-(5-bromo-4-methylthiophen-2-yl)-2-(5-chloro-2-methoxyphenyl)-3-oxopropanenitrile
CID 79978510
5-bromo-4-methyl-N-[1-(4-propan-2-ylphenyl)ethyl]thiophene-2-carboxamide
CID 79988999
2-(5-bromo-4-methylthiophene-2-carbonyl)pentanenitrile
CID 79990260
5-bromo-4-methyl-N-[(4-propan-2-ylphenyl)methyl]thiophene-2-carboxamide
CID 79986981
3-(2-chlorophenyl)-3-oxo-2-(4-propan-2-ylphenyl)propanenitrile
CID 43157209
3-(3-bromo-4-methylphenyl)-2-(4-methylphenyl)-3-oxopropanenitrile
CID 81471888
3-(4-bromo-2-methylphenyl)-2-(4-methylphenyl)-3-oxopropanenitrile
CID 62829978
3-(5-bromo-2-chlorophenyl)-2-(4-methylphenyl)-3-oxopropanenitrile
CID 62829977
2-(4-chlorophenyl)-3-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-oxopropanenitrile
CID 43334167
2-(4-chlorophenyl)-3-(3,4-dimethylphenyl)-3-oxopropanenitrile
CID 43334171

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-4-methylthiophen-2-yl)-3-oxo-2-(4-propan-2-ylphenyl)propanenitrile?
The IUPAC name of 3-(5-bromo-4-methylthiophen-2-yl)-3-oxo-2-(4-propan-2-ylphenyl)propanenitrile (CID 79977531) is 3-(5-bromo-4-methylthiophen-2-yl)-3-oxo-2-(4-propan-2-ylphenyl)propanenitrile.
What is the SMILES notation for 3-(5-bromo-4-methylthiophen-2-yl)-3-oxo-2-(4-propan-2-ylphenyl)propanenitrile?
The canonical SMILES for 3-(5-bromo-4-methylthiophen-2-yl)-3-oxo-2-(4-propan-2-ylphenyl)propanenitrile is Cc1cc(C(=O)C(C#N)c2ccc(C(C)C)cc2)sc1Br.
What is the InChIKey of 3-(5-bromo-4-methylthiophen-2-yl)-3-oxo-2-(4-propan-2-ylphenyl)propanenitrile?
The InChIKey is AAWGYQIKDQSPNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNOS/c1-10(2)12-4-6-13(7-5-12)14(9-19)16(20)15-8-11(3)17(18)21-15/h4-8,10,14H,1-3H3.
What are the key properties of 3-(5-bromo-4-methylthiophen-2-yl)-3-oxo-2-(4-propan-2-ylphenyl)propanenitrile?
3-(5-bromo-4-methylthiophen-2-yl)-3-oxo-2-(4-propan-2-ylphenyl)propanenitrile has a molecular weight of 362.29 g/mol, XLogP of 5.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-4-methylthiophen-2-yl)-3-oxo-2-(4-propan-2-ylphenyl)propanenitrile is sourced from PubChem (CID 79977531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).