1-(3-bromothiophen-2-yl)-2-[methyl(4-methylpentan-2-yl)amino]ethanone

C13H20BrNOS — CID 54999884

IUPAC1-(3-bromothiophen-2-yl)-2-[methyl(4-methylpentan-2-yl)amino]ethanone
SMILESCC(C)CC(C)N(C)CC(=O)c1sccc1Br
InChIInChI=1S/C13H20BrNOS/c1-9(2)7-10(3)15(4)8-12(16)13-11(14)5-6-17-13/h5-6,9-10H,7-8H2,1-4H3
InChIKeyYKXOMFUIZDFFTB-UHFFFAOYSA-N
MW318.28 g/mol
LogP4.06
Rot. Bonds6

About 1-(3-bromothiophen-2-yl)-2-[methyl(4-methylpentan-2-yl)amino]ethanone

1-(3-bromothiophen-2-yl)-2-[methyl(4-methylpentan-2-yl)amino]ethanone (PubChem CID 54999884) has the molecular formula C13H20BrNOS and a molecular weight of 318.28 g/mol. Its IUPAC name is 1-(3-bromothiophen-2-yl)-2-[methyl(4-methylpentan-2-yl)amino]ethanone.

Molecular Properties

Compound Name1-(3-bromothiophen-2-yl)-2-[methyl(4-methylpentan-2-yl)amino]ethanone
PubChem CID54999884
Molecular FormulaC13H20BrNOS
Molecular Weight318.28 g/mol
Exact Mass317.04
IUPAC Name1-(3-bromothiophen-2-yl)-2-[methyl(4-methylpentan-2-yl)amino]ethanone
SMILESCC(C)CC(C)N(C)CC(=O)c1sccc1Br
InChIInChI=1S/C13H20BrNOS/c1-9(2)7-10(3)15(4)8-12(16)13-11(14)5-6-17-13/h5-6,9-10H,7-8H2,1-4H3
InChIKeyYKXOMFUIZDFFTB-UHFFFAOYSA-N
XLogP4.06
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.28
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromothiophen-2-yl)-2-[methyl(4-methylpentan-2-yl)amino]ethanone?
The IUPAC name of 1-(3-bromothiophen-2-yl)-2-[methyl(4-methylpentan-2-yl)amino]ethanone (CID 54999884) is 1-(3-bromothiophen-2-yl)-2-[methyl(4-methylpentan-2-yl)amino]ethanone.
What is the SMILES notation for 1-(3-bromothiophen-2-yl)-2-[methyl(4-methylpentan-2-yl)amino]ethanone?
The canonical SMILES for 1-(3-bromothiophen-2-yl)-2-[methyl(4-methylpentan-2-yl)amino]ethanone is CC(C)CC(C)N(C)CC(=O)c1sccc1Br.
What is the InChIKey of 1-(3-bromothiophen-2-yl)-2-[methyl(4-methylpentan-2-yl)amino]ethanone?
The InChIKey is YKXOMFUIZDFFTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNOS/c1-9(2)7-10(3)15(4)8-12(16)13-11(14)5-6-17-13/h5-6,9-10H,7-8H2,1-4H3.
What are the key properties of 1-(3-bromothiophen-2-yl)-2-[methyl(4-methylpentan-2-yl)amino]ethanone?
1-(3-bromothiophen-2-yl)-2-[methyl(4-methylpentan-2-yl)amino]ethanone has a molecular weight of 318.28 g/mol, XLogP of 4.06, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromothiophen-2-yl)-2-[methyl(4-methylpentan-2-yl)amino]ethanone is sourced from PubChem (CID 54999884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).