1-(5-bromothiophene-3-carbonyl)azepane-2-carboxylic acid

C12H14BrNO3S — CID 64560879

IUPAC1-(5-bromothiophene-3-carbonyl)azepane-2-carboxylic acid
SMILESO=C(O)C1CCCCCN1C(=O)c1csc(Br)c1
InChIInChI=1S/C12H14BrNO3S/c13-10-6-8(7-18-10)11(15)14-5-3-1-2-4-9(14)12(16)17/h6-7,9H,1-5H2,(H,16,17)
InChIKeyWWVUSBKVEXBVLQ-UHFFFAOYSA-N
MW332.22 g/mol
LogP2.98
Rot. Bonds2

About 1-(5-bromothiophene-3-carbonyl)azepane-2-carboxylic acid

1-(5-bromothiophene-3-carbonyl)azepane-2-carboxylic acid (PubChem CID 64560879) has the molecular formula C12H14BrNO3S and a molecular weight of 332.22 g/mol. Its IUPAC name is 1-(5-bromothiophene-3-carbonyl)azepane-2-carboxylic acid.

Molecular Properties

Compound Name1-(5-bromothiophene-3-carbonyl)azepane-2-carboxylic acid
PubChem CID64560879
Molecular FormulaC12H14BrNO3S
Molecular Weight332.22 g/mol
Exact Mass330.99
IUPAC Name1-(5-bromothiophene-3-carbonyl)azepane-2-carboxylic acid
SMILESO=C(O)C1CCCCCN1C(=O)c1csc(Br)c1
InChIInChI=1S/C12H14BrNO3S/c13-10-6-8(7-18-10)11(15)14-5-3-1-2-4-9(14)12(16)17/h6-7,9H,1-5H2,(H,16,17)
InChIKeyWWVUSBKVEXBVLQ-UHFFFAOYSA-N
XLogP2.98
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.22
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(5-bromothiophene-3-carbonyl)azepane-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5-bromothiophen-3-yl)-[2-(chloromethyl)azepan-1-yl]methanone
CID 107966335
[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(5-bromothiophen-3-yl)methanone
CID 66849695
(2S)-1-(2,5-dibromothiophene-3-carbonyl)piperidine-2-carboxylic acid
CID 107949313
tert-butyl (2R)-1-(5-bromothiophene-3-carbonyl)pyrrolidine-2-carboxylate
CID 81003019
1-(4-bromo-3-chlorobenzoyl)azepane-2-carboxylic acid
CID 81290541
(2R)-1-(4-bromo-3-hydroxybenzoyl)piperidine-2-carboxylic acid
CID 114103310
1-(5-bromothiophene-3-carbonyl)piperidine-4-carboxylic acid
CID 43354162
(2S)-1-(3-bromo-4-methylbenzoyl)piperidine-2-carboxylic acid
CID 81472429
1-[(5-bromothiophen-3-yl)methyl]azepane-2-carboxylic acid
CID 64563360
(5-bromothiophen-3-yl)-[2-(chloromethyl)pyrrolidin-1-yl]methanone
CID 107965880
(2R)-1-(3-bromothiophene-2-carbonyl)piperidine-2-carboxylic acid
CID 79034454
(2S)-1-(5-bromo-4-methylthiophene-2-carbonyl)piperidine-2-carboxylic acid
CID 79982145

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromothiophene-3-carbonyl)azepane-2-carboxylic acid?
The IUPAC name of 1-(5-bromothiophene-3-carbonyl)azepane-2-carboxylic acid (CID 64560879) is 1-(5-bromothiophene-3-carbonyl)azepane-2-carboxylic acid.
What is the SMILES notation for 1-(5-bromothiophene-3-carbonyl)azepane-2-carboxylic acid?
The canonical SMILES for 1-(5-bromothiophene-3-carbonyl)azepane-2-carboxylic acid is O=C(O)C1CCCCCN1C(=O)c1csc(Br)c1.
What is the InChIKey of 1-(5-bromothiophene-3-carbonyl)azepane-2-carboxylic acid?
The InChIKey is WWVUSBKVEXBVLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO3S/c13-10-6-8(7-18-10)11(15)14-5-3-1-2-4-9(14)12(16)17/h6-7,9H,1-5H2,(H,16,17).
What are the key properties of 1-(5-bromothiophene-3-carbonyl)azepane-2-carboxylic acid?
1-(5-bromothiophene-3-carbonyl)azepane-2-carboxylic acid has a molecular weight of 332.22 g/mol, XLogP of 2.98, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromothiophene-3-carbonyl)azepane-2-carboxylic acid is sourced from PubChem (CID 64560879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).