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

C15H11BrClNO2S — CID 79978510

IUPAC3-(5-bromo-4-methylthiophen-2-yl)-2-(5-chloro-2-methoxyphenyl)-3-oxopropanenitrile
SMILESCOc1ccc(Cl)cc1C(C#N)C(=O)c1cc(C)c(Br)s1
InChIInChI=1S/C15H11BrClNO2S/c1-8-5-13(21-15(8)16)14(19)11(7-18)10-6-9(17)3-4-12(10)20-2/h3-6,11H,1-2H3
InChIKeyVLZHPYBFGGOSQJ-UHFFFAOYSA-N
MW384.68 g/mol
LogP4.97
Rot. Bonds4

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

3-(5-bromo-4-methylthiophen-2-yl)-2-(5-chloro-2-methoxyphenyl)-3-oxopropanenitrile (PubChem CID 79978510) has the molecular formula C15H11BrClNO2S and a molecular weight of 384.68 g/mol. Its IUPAC name is 3-(5-bromo-4-methylthiophen-2-yl)-2-(5-chloro-2-methoxyphenyl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(5-bromo-4-methylthiophen-2-yl)-2-(5-chloro-2-methoxyphenyl)-3-oxopropanenitrile
PubChem CID79978510
Molecular FormulaC15H11BrClNO2S
Molecular Weight384.68 g/mol
Exact Mass382.94
IUPAC Name3-(5-bromo-4-methylthiophen-2-yl)-2-(5-chloro-2-methoxyphenyl)-3-oxopropanenitrile
SMILESCOc1ccc(Cl)cc1C(C#N)C(=O)c1cc(C)c(Br)s1
InChIInChI=1S/C15H11BrClNO2S/c1-8-5-13(21-15(8)16)14(19)11(7-18)10-6-9(17)3-4-12(10)20-2/h3-6,11H,1-2H3
InChIKeyVLZHPYBFGGOSQJ-UHFFFAOYSA-N
XLogP4.97
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.68
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-chlorophenyl)-2-(2-methoxy-5-methylphenyl)-3-oxopropanenitrile
CID 43334300
2-(5-chloro-2-methoxyphenyl)-3-(5-iodothiophen-3-yl)-3-oxopropanenitrile
CID 79693963
3-(3-chlorophenyl)-2-(2-methoxy-5-methylphenyl)-3-oxopropanenitrile
CID 43334299
2-(5-chloro-2-methoxyphenyl)-3-oxo-3-(2,2,3,3-tetramethylcyclopropyl)propanenitrile
CID 66477472
2-(5-chloro-2-methoxyphenyl)-3-(5-ethylfuran-2-yl)-3-oxopropanenitrile
CID 79095982
(5-bromo-4-methylthiophen-2-yl)-(5-chloro-2-methoxyphenyl)methanamine
CID 79991105
2-(5-chloro-2-methoxyphenyl)-3-oxononanenitrile
CID 114752863
2-(2-chlorophenyl)-3-(2-methoxy-5-methylphenyl)-3-oxopropanenitrile
CID 62503872
2-(5-chloro-2-methoxyphenyl)-3-(1,1-dioxothiolan-3-yl)-3-oxopropanenitrile
CID 64905376
3-(2-bromo-5-methylphenyl)-2-(2,4-dichlorophenyl)-3-oxopropanenitrile
CID 81110130
2-(2-methoxyphenyl)-3-(4-methoxythiophen-2-yl)-3-oxopropanenitrile
CID 81122331
3-(5-chloro-2-methoxyphenyl)-3-oxo-2-phenylpropanenitrile
CID 43333812

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-4-methylthiophen-2-yl)-2-(5-chloro-2-methoxyphenyl)-3-oxopropanenitrile?
The IUPAC name of 3-(5-bromo-4-methylthiophen-2-yl)-2-(5-chloro-2-methoxyphenyl)-3-oxopropanenitrile (CID 79978510) is 3-(5-bromo-4-methylthiophen-2-yl)-2-(5-chloro-2-methoxyphenyl)-3-oxopropanenitrile.
What is the SMILES notation for 3-(5-bromo-4-methylthiophen-2-yl)-2-(5-chloro-2-methoxyphenyl)-3-oxopropanenitrile?
The canonical SMILES for 3-(5-bromo-4-methylthiophen-2-yl)-2-(5-chloro-2-methoxyphenyl)-3-oxopropanenitrile is COc1ccc(Cl)cc1C(C#N)C(=O)c1cc(C)c(Br)s1.
What is the InChIKey of 3-(5-bromo-4-methylthiophen-2-yl)-2-(5-chloro-2-methoxyphenyl)-3-oxopropanenitrile?
The InChIKey is VLZHPYBFGGOSQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrClNO2S/c1-8-5-13(21-15(8)16)14(19)11(7-18)10-6-9(17)3-4-12(10)20-2/h3-6,11H,1-2H3.
What are the key properties of 3-(5-bromo-4-methylthiophen-2-yl)-2-(5-chloro-2-methoxyphenyl)-3-oxopropanenitrile?
3-(5-bromo-4-methylthiophen-2-yl)-2-(5-chloro-2-methoxyphenyl)-3-oxopropanenitrile has a molecular weight of 384.68 g/mol, XLogP of 4.97, 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-(5-chloro-2-methoxyphenyl)-3-oxopropanenitrile is sourced from PubChem (CID 79978510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).