3-[[(5-bromothiophen-2-yl)amino]methyl]oxetane-3-carboxylic acid

C9H10BrNO3S — CID 115248278

IUPAC3-[[(5-bromothiophen-2-yl)amino]methyl]oxetane-3-carboxylic acid
SMILESO=C(O)C1(CNc2ccc(Br)s2)COC1
InChIInChI=1S/C9H10BrNO3S/c10-6-1-2-7(15-6)11-3-9(8(12)13)4-14-5-9/h1-2,11H,3-5H2,(H,12,13)
InChIKeyHQTLEUSQKQCKEC-UHFFFAOYSA-N
MW292.15 g/mol
LogP2.02
Rot. Bonds4

About 3-[[(5-bromothiophen-2-yl)amino]methyl]oxetane-3-carboxylic acid

3-[[(5-bromothiophen-2-yl)amino]methyl]oxetane-3-carboxylic acid (PubChem CID 115248278) has the molecular formula C9H10BrNO3S and a molecular weight of 292.15 g/mol. Its IUPAC name is 3-[[(5-bromothiophen-2-yl)amino]methyl]oxetane-3-carboxylic acid.

Molecular Properties

Compound Name3-[[(5-bromothiophen-2-yl)amino]methyl]oxetane-3-carboxylic acid
PubChem CID115248278
Molecular FormulaC9H10BrNO3S
Molecular Weight292.15 g/mol
Exact Mass290.96
IUPAC Name3-[[(5-bromothiophen-2-yl)amino]methyl]oxetane-3-carboxylic acid
SMILESO=C(O)C1(CNc2ccc(Br)s2)COC1
InChIInChI=1S/C9H10BrNO3S/c10-6-1-2-7(15-6)11-3-9(8(12)13)4-14-5-9/h1-2,11H,3-5H2,(H,12,13)
InChIKeyHQTLEUSQKQCKEC-UHFFFAOYSA-N
XLogP2.02
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.15
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]oxetane-3-carboxylic acid
CID 115248512
[1-[[(5-bromothiophen-2-yl)amino]methyl]cyclobutyl]methanol
CID 115246696
(5-bromothiophen-2-yl)-[3-(hydroxymethyl)oxetan-3-yl]methanone
CID 116922567
3-[[(4-bromophenyl)methylamino]methyl]oxetane-3-carboxylic acid
CID 115248411
1-[(5-bromothiophen-2-yl)methyl]cyclopropane-1-carboxylic acid
CID 66023531
3-[(2,3-dihydro-1H-inden-5-ylamino)methyl]oxetane-3-carboxylic acid
CID 115248273
3-[[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]methyl]oxetane-3-carboxylic acid
CID 115248310
3-(5-bromothiophen-2-yl)oxolane-3-carboxylic acid
CID 83826143
1-[3-(5-bromothiophen-2-yl)oxetan-3-yl]cyclopropane-1-carboxylic acid
CID 116874687
4-[(5-bromothiophen-2-yl)amino]-2-methylbutanoic acid
CID 115220505
3-[3-(5-bromothiophen-2-yl)oxetan-3-yl]-2,2-dimethylpropanoic acid
CID 116872183
3-[(1,3-benzoxazol-6-ylamino)methyl]oxetane-3-carboxylic acid
CID 115248308

Frequently Asked Questions

What is the IUPAC name of 3-[[(5-bromothiophen-2-yl)amino]methyl]oxetane-3-carboxylic acid?
The IUPAC name of 3-[[(5-bromothiophen-2-yl)amino]methyl]oxetane-3-carboxylic acid (CID 115248278) is 3-[[(5-bromothiophen-2-yl)amino]methyl]oxetane-3-carboxylic acid.
What is the SMILES notation for 3-[[(5-bromothiophen-2-yl)amino]methyl]oxetane-3-carboxylic acid?
The canonical SMILES for 3-[[(5-bromothiophen-2-yl)amino]methyl]oxetane-3-carboxylic acid is O=C(O)C1(CNc2ccc(Br)s2)COC1.
What is the InChIKey of 3-[[(5-bromothiophen-2-yl)amino]methyl]oxetane-3-carboxylic acid?
The InChIKey is HQTLEUSQKQCKEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrNO3S/c10-6-1-2-7(15-6)11-3-9(8(12)13)4-14-5-9/h1-2,11H,3-5H2,(H,12,13).
What are the key properties of 3-[[(5-bromothiophen-2-yl)amino]methyl]oxetane-3-carboxylic acid?
3-[[(5-bromothiophen-2-yl)amino]methyl]oxetane-3-carboxylic acid has a molecular weight of 292.15 g/mol, XLogP of 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5-bromothiophen-2-yl)amino]methyl]oxetane-3-carboxylic acid is sourced from PubChem (CID 115248278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).