2-(4,5-dibromothiophen-2-yl)-1-methyl-7-oxoazepane-3-carboxylic acid

C12H13Br2NO3S — CID 102844511

IUPAC2-(4,5-dibromothiophen-2-yl)-1-methyl-7-oxoazepane-3-carboxylic acid
SMILESCN1C(=O)CCCC(C(=O)O)C1c1cc(Br)c(Br)s1
InChIInChI=1S/C12H13Br2NO3S/c1-15-9(16)4-2-3-6(12(17)18)10(15)8-5-7(13)11(14)19-8/h5-6,10H,2-4H2,1H3,(H,17,18)
InChIKeyRWNVZDUTLGXBKZ-UHFFFAOYSA-N
MW411.12 g/mol
LogP3.66
Rot. Bonds2

About 2-(4,5-dibromothiophen-2-yl)-1-methyl-7-oxoazepane-3-carboxylic acid

2-(4,5-dibromothiophen-2-yl)-1-methyl-7-oxoazepane-3-carboxylic acid (PubChem CID 102844511) has the molecular formula C12H13Br2NO3S and a molecular weight of 411.12 g/mol. Its IUPAC name is 2-(4,5-dibromothiophen-2-yl)-1-methyl-7-oxoazepane-3-carboxylic acid.

Molecular Properties

Compound Name2-(4,5-dibromothiophen-2-yl)-1-methyl-7-oxoazepane-3-carboxylic acid
PubChem CID102844511
Molecular FormulaC12H13Br2NO3S
Molecular Weight411.12 g/mol
Exact Mass408.90
IUPAC Name2-(4,5-dibromothiophen-2-yl)-1-methyl-7-oxoazepane-3-carboxylic acid
SMILESCN1C(=O)CCCC(C(=O)O)C1c1cc(Br)c(Br)s1
InChIInChI=1S/C12H13Br2NO3S/c1-15-9(16)4-2-3-6(12(17)18)10(15)8-5-7(13)11(14)19-8/h5-6,10H,2-4H2,1H3,(H,17,18)
InChIKeyRWNVZDUTLGXBKZ-UHFFFAOYSA-N
XLogP3.66
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.12
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4,5-dibromothiophen-2-yl)-4-(2-methylpropyl)-5-oxomorpholine-2-carboxylic acid
CID 102844505
3-(4,5-dibromothiophen-2-yl)-5-oxo-4-propan-2-ylmorpholine-2-carboxylic acid
CID 102844496
6-amino-1-tert-butyl-7-(4,5-dibromothiophen-2-yl)azepan-2-one
CID 102844711
4-amino-5-(4,5-dibromothiophen-2-yl)-1-methylpyrrolidin-2-one
CID 102844665
2-(4,5-dibromothiophen-2-yl)cyclopropane-1-carboxylic acid
CID 102843259
2-(3-bromo-4-chlorophenyl)-1-methyl-6-oxopiperidine-3-carboxylic acid
CID 83240953
1-methyl-7-oxo-2-(3-propylimidazol-4-yl)azepane-3-carboxylic acid
CID 66131567
2-(5-bromothiophen-2-yl)-6-oxo-1-propan-2-ylpiperidine-3-carboxylic acid
CID 63379605
(2S,3R)-2-(3-chlorophenyl)-1-methyl-6-oxopiperidine-3-carboxylic acid
CID 95358886
2-(4-methyl-1,3-thiazol-2-yl)-7-oxo-1-propylazepane-3-carboxylic acid
CID 104771717
1-tert-butyl-2-(2-methylpyrazol-3-yl)-7-oxoazepane-3-carboxylic acid
CID 114554477
1-[(4,5-dibromothiophen-2-yl)methyl]-4-methylpyrrolidine-3-carboxylic acid
CID 102845048

Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dibromothiophen-2-yl)-1-methyl-7-oxoazepane-3-carboxylic acid?
The IUPAC name of 2-(4,5-dibromothiophen-2-yl)-1-methyl-7-oxoazepane-3-carboxylic acid (CID 102844511) is 2-(4,5-dibromothiophen-2-yl)-1-methyl-7-oxoazepane-3-carboxylic acid.
What is the SMILES notation for 2-(4,5-dibromothiophen-2-yl)-1-methyl-7-oxoazepane-3-carboxylic acid?
The canonical SMILES for 2-(4,5-dibromothiophen-2-yl)-1-methyl-7-oxoazepane-3-carboxylic acid is CN1C(=O)CCCC(C(=O)O)C1c1cc(Br)c(Br)s1.
What is the InChIKey of 2-(4,5-dibromothiophen-2-yl)-1-methyl-7-oxoazepane-3-carboxylic acid?
The InChIKey is RWNVZDUTLGXBKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Br2NO3S/c1-15-9(16)4-2-3-6(12(17)18)10(15)8-5-7(13)11(14)19-8/h5-6,10H,2-4H2,1H3,(H,17,18).
What are the key properties of 2-(4,5-dibromothiophen-2-yl)-1-methyl-7-oxoazepane-3-carboxylic acid?
2-(4,5-dibromothiophen-2-yl)-1-methyl-7-oxoazepane-3-carboxylic acid has a molecular weight of 411.12 g/mol, XLogP of 3.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dibromothiophen-2-yl)-1-methyl-7-oxoazepane-3-carboxylic acid is sourced from PubChem (CID 102844511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).