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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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).