N-[1-(5-bromothiophen-2-yl)ethyl]-2-cyano-3,3-dimethylbutanamide

C13H17BrN2OS — CID 14820987

IUPACN-[1-(5-bromothiophen-2-yl)ethyl]-2-cyano-3,3-dimethylbutanamide
SMILESCC(NC(=O)C(C#N)C(C)(C)C)c1ccc(Br)s1
InChIInChI=1S/C13H17BrN2OS/c1-8(10-5-6-11(14)18-10)16-12(17)9(7-15)13(2,3)4/h5-6,8-9H,1-4H3,(H,16,17)
InChIKeyOOYKQQGMQONGLZ-UHFFFAOYSA-N
MW329.26 g/mol
LogP3.87
Rot. Bonds3

About N-[1-(5-bromothiophen-2-yl)ethyl]-2-cyano-3,3-dimethylbutanamide

N-[1-(5-bromothiophen-2-yl)ethyl]-2-cyano-3,3-dimethylbutanamide (PubChem CID 14820987) has the molecular formula C13H17BrN2OS and a molecular weight of 329.26 g/mol. Its IUPAC name is N-[1-(5-bromothiophen-2-yl)ethyl]-2-cyano-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[1-(5-bromothiophen-2-yl)ethyl]-2-cyano-3,3-dimethylbutanamide
PubChem CID14820987
Molecular FormulaC13H17BrN2OS
Molecular Weight329.26 g/mol
Exact Mass328.02
IUPAC NameN-[1-(5-bromothiophen-2-yl)ethyl]-2-cyano-3,3-dimethylbutanamide
SMILESCC(NC(=O)C(C#N)C(C)(C)C)c1ccc(Br)s1
InChIInChI=1S/C13H17BrN2OS/c1-8(10-5-6-11(14)18-10)16-12(17)9(7-15)13(2,3)4/h5-6,8-9H,1-4H3,(H,16,17)
InChIKeyOOYKQQGMQONGLZ-UHFFFAOYSA-N
XLogP3.87
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.26
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-(5-bromothiophen-2-yl)ethyl]-2-cyano-3,3-dimethylbutanamide?
The IUPAC name of N-[1-(5-bromothiophen-2-yl)ethyl]-2-cyano-3,3-dimethylbutanamide (CID 14820987) is N-[1-(5-bromothiophen-2-yl)ethyl]-2-cyano-3,3-dimethylbutanamide.
What is the SMILES notation for N-[1-(5-bromothiophen-2-yl)ethyl]-2-cyano-3,3-dimethylbutanamide?
The canonical SMILES for N-[1-(5-bromothiophen-2-yl)ethyl]-2-cyano-3,3-dimethylbutanamide is CC(NC(=O)C(C#N)C(C)(C)C)c1ccc(Br)s1.
What is the InChIKey of N-[1-(5-bromothiophen-2-yl)ethyl]-2-cyano-3,3-dimethylbutanamide?
The InChIKey is OOYKQQGMQONGLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2OS/c1-8(10-5-6-11(14)18-10)16-12(17)9(7-15)13(2,3)4/h5-6,8-9H,1-4H3,(H,16,17).
What are the key properties of N-[1-(5-bromothiophen-2-yl)ethyl]-2-cyano-3,3-dimethylbutanamide?
N-[1-(5-bromothiophen-2-yl)ethyl]-2-cyano-3,3-dimethylbutanamide has a molecular weight of 329.26 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-bromothiophen-2-yl)ethyl]-2-cyano-3,3-dimethylbutanamide is sourced from PubChem (CID 14820987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).