1-[(5-bromothiophen-3-yl)methyl]azepane-2-carboxylic acid

C12H16BrNO2S — CID 64563360

IUPAC1-[(5-bromothiophen-3-yl)methyl]azepane-2-carboxylic acid
SMILESO=C(O)C1CCCCCN1Cc1csc(Br)c1
InChIInChI=1S/C12H16BrNO2S/c13-11-6-9(8-17-11)7-14-5-3-1-2-4-10(14)12(15)16/h6,8,10H,1-5,7H2,(H,15,16)
InChIKeyHHESSYXLQZDOED-UHFFFAOYSA-N
MW318.24 g/mol
LogP3.34
Rot. Bonds3

About 1-[(5-bromothiophen-3-yl)methyl]azepane-2-carboxylic acid

1-[(5-bromothiophen-3-yl)methyl]azepane-2-carboxylic acid (PubChem CID 64563360) has the molecular formula C12H16BrNO2S and a molecular weight of 318.24 g/mol. Its IUPAC name is 1-[(5-bromothiophen-3-yl)methyl]azepane-2-carboxylic acid.

Molecular Properties

Compound Name1-[(5-bromothiophen-3-yl)methyl]azepane-2-carboxylic acid
PubChem CID64563360
Molecular FormulaC12H16BrNO2S
Molecular Weight318.24 g/mol
Exact Mass317.01
IUPAC Name1-[(5-bromothiophen-3-yl)methyl]azepane-2-carboxylic acid
SMILESO=C(O)C1CCCCCN1Cc1csc(Br)c1
InChIInChI=1S/C12H16BrNO2S/c13-11-6-9(8-17-11)7-14-5-3-1-2-4-10(14)12(15)16/h6,8,10H,1-5,7H2,(H,15,16)
InChIKeyHHESSYXLQZDOED-UHFFFAOYSA-N
XLogP3.34
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.24
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2R)-1-[(5-bromothiophen-3-yl)methyl]piperidine-2-carboxylate
CID 79833060
[1-[(5-bromothiophen-3-yl)methyl]azepan-2-yl]methanol
CID 116637681
1-[(5-bromothiophen-3-yl)methyl]piperidine-2-carbaldehyde
CID 62655513
1-[(4-bromophenyl)methyl]piperidine-2-carboxylic acid
CID 4021400
1-[(3,5-difluorophenyl)methyl]piperidine-2-carboxylic acid
CID 105404580
1-(5-bromothiophene-3-carbonyl)azepane-2-carboxylic acid
CID 64560879
1-(pyridin-4-ylmethyl)azepane-2-carboxylic acid
CID 64562578
1-[(3-chlorophenyl)methyl]azocane-2-carboxylic acid
CID 114239898
(3S)-2-[(5-bromothiophen-3-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895999
(2S)-1-[(3,4-dichlorophenyl)methyl]piperidine-2-carboxylic acid
CID 51441049
1-[(3-hydroxyphenyl)methyl]piperidine-2-carboxylic acid
CID 65054111
1-[(5-bromothiophen-3-yl)methyl]azocane
CID 52623640

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromothiophen-3-yl)methyl]azepane-2-carboxylic acid?
The IUPAC name of 1-[(5-bromothiophen-3-yl)methyl]azepane-2-carboxylic acid (CID 64563360) is 1-[(5-bromothiophen-3-yl)methyl]azepane-2-carboxylic acid.
What is the SMILES notation for 1-[(5-bromothiophen-3-yl)methyl]azepane-2-carboxylic acid?
The canonical SMILES for 1-[(5-bromothiophen-3-yl)methyl]azepane-2-carboxylic acid is O=C(O)C1CCCCCN1Cc1csc(Br)c1.
What is the InChIKey of 1-[(5-bromothiophen-3-yl)methyl]azepane-2-carboxylic acid?
The InChIKey is HHESSYXLQZDOED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2S/c13-11-6-9(8-17-11)7-14-5-3-1-2-4-10(14)12(15)16/h6,8,10H,1-5,7H2,(H,15,16).
What are the key properties of 1-[(5-bromothiophen-3-yl)methyl]azepane-2-carboxylic acid?
1-[(5-bromothiophen-3-yl)methyl]azepane-2-carboxylic acid has a molecular weight of 318.24 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromothiophen-3-yl)methyl]azepane-2-carboxylic acid is sourced from PubChem (CID 64563360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).