5-(3-methoxyazetidin-1-yl)thiophene-2-carboxylic acid

C9H11NO3S — CID 130547588

IUPAC5-(3-methoxyazetidin-1-yl)thiophene-2-carboxylic acid
SMILESCOC1CN(c2ccc(C(=O)O)s2)C1
InChIInChI=1S/C9H11NO3S/c1-13-6-4-10(5-6)8-3-2-7(14-8)9(11)12/h2-3,6H,4-5H2,1H3,(H,11,12)
InChIKeyXKMQQRBXOFJUEL-UHFFFAOYSA-N
MW213.26 g/mol
LogP1.28
Rot. Bonds3

About 5-(3-methoxyazetidin-1-yl)thiophene-2-carboxylic acid

5-(3-methoxyazetidin-1-yl)thiophene-2-carboxylic acid (PubChem CID 130547588) has the molecular formula C9H11NO3S and a molecular weight of 213.26 g/mol. Its IUPAC name is 5-(3-methoxyazetidin-1-yl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(3-methoxyazetidin-1-yl)thiophene-2-carboxylic acid
PubChem CID130547588
Molecular FormulaC9H11NO3S
Molecular Weight213.26 g/mol
Exact Mass213.05
IUPAC Name5-(3-methoxyazetidin-1-yl)thiophene-2-carboxylic acid
SMILESCOC1CN(c2ccc(C(=O)O)s2)C1
InChIInChI=1S/C9H11NO3S/c1-13-6-4-10(5-6)8-3-2-7(14-8)9(11)12/h2-3,6H,4-5H2,1H3,(H,11,12)
InChIKeyXKMQQRBXOFJUEL-UHFFFAOYSA-N
XLogP1.28
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.26
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(3-methoxyazetidin-1-yl)thiophene-2-carboxylic acid?
The IUPAC name of 5-(3-methoxyazetidin-1-yl)thiophene-2-carboxylic acid (CID 130547588) is 5-(3-methoxyazetidin-1-yl)thiophene-2-carboxylic acid.
What is the SMILES notation for 5-(3-methoxyazetidin-1-yl)thiophene-2-carboxylic acid?
The canonical SMILES for 5-(3-methoxyazetidin-1-yl)thiophene-2-carboxylic acid is COC1CN(c2ccc(C(=O)O)s2)C1.
What is the InChIKey of 5-(3-methoxyazetidin-1-yl)thiophene-2-carboxylic acid?
The InChIKey is XKMQQRBXOFJUEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3S/c1-13-6-4-10(5-6)8-3-2-7(14-8)9(11)12/h2-3,6H,4-5H2,1H3,(H,11,12).
What are the key properties of 5-(3-methoxyazetidin-1-yl)thiophene-2-carboxylic acid?
5-(3-methoxyazetidin-1-yl)thiophene-2-carboxylic acid has a molecular weight of 213.26 g/mol, XLogP of 1.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methoxyazetidin-1-yl)thiophene-2-carboxylic acid is sourced from PubChem (CID 130547588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).