3-bromo-N-[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-N-methylthiophene-2-carboxamide

C14H18BrNO2S — CID 95635233

IUPAC3-bromo-N-[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-N-methylthiophene-2-carboxamide
SMILESCN(C(=O)c1sccc1Br)[C@@H]1[C@H]2CCO[C@@H]2C1(C)C
InChIInChI=1S/C14H18BrNO2S/c1-14(2)11(8-4-6-18-12(8)14)16(3)13(17)10-9(15)5-7-19-10/h5,7-8,11-12H,4,6H2,1-3H3/t8-,11-,12+/m1/s1
InChIKeyCLZHPDJMFDXYOU-FXAINCCUSA-N
MW344.27 g/mol
LogP3.40
Rot. Bonds2

About 3-bromo-N-[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-N-methylthiophene-2-carboxamide

3-bromo-N-[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-N-methylthiophene-2-carboxamide (PubChem CID 95635233) has the molecular formula C14H18BrNO2S and a molecular weight of 344.27 g/mol. Its IUPAC name is 3-bromo-N-[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-N-methylthiophene-2-carboxamide.

Molecular Properties

Compound Name3-bromo-N-[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-N-methylthiophene-2-carboxamide
PubChem CID95635233
Molecular FormulaC14H18BrNO2S
Molecular Weight344.27 g/mol
Exact Mass343.02
IUPAC Name3-bromo-N-[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-N-methylthiophene-2-carboxamide
SMILESCN(C(=O)c1sccc1Br)[C@@H]1[C@H]2CCO[C@@H]2C1(C)C
InChIInChI=1S/C14H18BrNO2S/c1-14(2)11(8-4-6-18-12(8)14)16(3)13(17)10-9(15)5-7-19-10/h5,7-8,11-12H,4,6H2,1-3H3/t8-,11-,12+/m1/s1
InChIKeyCLZHPDJMFDXYOU-FXAINCCUSA-N
XLogP3.40
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.27
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-N-methylthiophene-2-carboxamide?
The IUPAC name of 3-bromo-N-[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-N-methylthiophene-2-carboxamide (CID 95635233) is 3-bromo-N-[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-N-methylthiophene-2-carboxamide.
What is the SMILES notation for 3-bromo-N-[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-N-methylthiophene-2-carboxamide?
The canonical SMILES for 3-bromo-N-[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-N-methylthiophene-2-carboxamide is CN(C(=O)c1sccc1Br)[C@@H]1[C@H]2CCO[C@@H]2C1(C)C.
What is the InChIKey of 3-bromo-N-[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-N-methylthiophene-2-carboxamide?
The InChIKey is CLZHPDJMFDXYOU-FXAINCCUSA-N. The full InChI is InChI=1S/C14H18BrNO2S/c1-14(2)11(8-4-6-18-12(8)14)16(3)13(17)10-9(15)5-7-19-10/h5,7-8,11-12H,4,6H2,1-3H3/t8-,11-,12+/m1/s1.
What are the key properties of 3-bromo-N-[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-N-methylthiophene-2-carboxamide?
3-bromo-N-[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-N-methylthiophene-2-carboxamide has a molecular weight of 344.27 g/mol, XLogP of 3.40, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-N-methylthiophene-2-carboxamide is sourced from PubChem (CID 95635233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).