2,3-dibromo-4-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylic acid

C10H11Br2NO2S — CID 70886742

IUPAC2,3-dibromo-4-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylic acid
SMILESCC1CN(C(=O)O)CCc2sc(Br)c(Br)c21
InChIInChI=1S/C10H11Br2NO2S/c1-5-4-13(10(14)15)3-2-6-7(5)8(11)9(12)16-6/h5H,2-4H2,1H3,(H,14,15)
InChIKeyXEYRGRCLJRJQFJ-UHFFFAOYSA-N
MW369.08 g/mol
LogP3.91
Rot. Bonds

About 2,3-dibromo-4-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylic acid

2,3-dibromo-4-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylic acid (PubChem CID 70886742) has the molecular formula C10H11Br2NO2S and a molecular weight of 369.08 g/mol. Its IUPAC name is 2,3-dibromo-4-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylic acid.

Molecular Properties

Compound Name2,3-dibromo-4-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylic acid
PubChem CID70886742
Molecular FormulaC10H11Br2NO2S
Molecular Weight369.08 g/mol
Exact Mass366.89
IUPAC Name2,3-dibromo-4-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylic acid
SMILESCC1CN(C(=O)O)CCc2sc(Br)c(Br)c21
InChIInChI=1S/C10H11Br2NO2S/c1-5-4-13(10(14)15)3-2-6-7(5)8(11)9(12)16-6/h5H,2-4H2,1H3,(H,14,15)
InChIKeyXEYRGRCLJRJQFJ-UHFFFAOYSA-N
XLogP3.91
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.08
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,3-dibromo-4-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylic acid?
The IUPAC name of 2,3-dibromo-4-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylic acid (CID 70886742) is 2,3-dibromo-4-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylic acid.
What is the SMILES notation for 2,3-dibromo-4-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylic acid?
The canonical SMILES for 2,3-dibromo-4-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylic acid is CC1CN(C(=O)O)CCc2sc(Br)c(Br)c21.
What is the InChIKey of 2,3-dibromo-4-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylic acid?
The InChIKey is XEYRGRCLJRJQFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11Br2NO2S/c1-5-4-13(10(14)15)3-2-6-7(5)8(11)9(12)16-6/h5H,2-4H2,1H3,(H,14,15).
What are the key properties of 2,3-dibromo-4-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylic acid?
2,3-dibromo-4-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylic acid has a molecular weight of 369.08 g/mol, XLogP of 3.91, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dibromo-4-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylic acid is sourced from PubChem (CID 70886742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).