3-[[methyl(oxolan-3-yl)amino]methyl]thiophene-2-carboxylic acid

C11H15NO3S — CID 82742607

IUPAC3-[[methyl(oxolan-3-yl)amino]methyl]thiophene-2-carboxylic acid
SMILESCN(Cc1ccsc1C(=O)O)C1CCOC1
InChIInChI=1S/C11H15NO3S/c1-12(9-2-4-15-7-9)6-8-3-5-16-10(8)11(13)14/h3,5,9H,2,4,6-7H2,1H3,(H,13,14)
InChIKeyDXEDHYNCEWJOEK-UHFFFAOYSA-N
MW241.31 g/mol
LogP1.67
Rot. Bonds4

About 3-[[methyl(oxolan-3-yl)amino]methyl]thiophene-2-carboxylic acid

3-[[methyl(oxolan-3-yl)amino]methyl]thiophene-2-carboxylic acid (PubChem CID 82742607) has the molecular formula C11H15NO3S and a molecular weight of 241.31 g/mol. Its IUPAC name is 3-[[methyl(oxolan-3-yl)amino]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[methyl(oxolan-3-yl)amino]methyl]thiophene-2-carboxylic acid
PubChem CID82742607
Molecular FormulaC11H15NO3S
Molecular Weight241.31 g/mol
Exact Mass241.08
IUPAC Name3-[[methyl(oxolan-3-yl)amino]methyl]thiophene-2-carboxylic acid
SMILESCN(Cc1ccsc1C(=O)O)C1CCOC1
InChIInChI=1S/C11H15NO3S/c1-12(9-2-4-15-7-9)6-8-3-5-16-10(8)11(13)14/h3,5,9H,2,4,6-7H2,1H3,(H,13,14)
InChIKeyDXEDHYNCEWJOEK-UHFFFAOYSA-N
XLogP1.67
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.31
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[methyl(oxolan-3-yl)amino]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[[methyl(oxolan-3-yl)amino]methyl]thiophene-2-carboxylic acid (CID 82742607) is 3-[[methyl(oxolan-3-yl)amino]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[[methyl(oxolan-3-yl)amino]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[[methyl(oxolan-3-yl)amino]methyl]thiophene-2-carboxylic acid is CN(Cc1ccsc1C(=O)O)C1CCOC1.
What is the InChIKey of 3-[[methyl(oxolan-3-yl)amino]methyl]thiophene-2-carboxylic acid?
The InChIKey is DXEDHYNCEWJOEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3S/c1-12(9-2-4-15-7-9)6-8-3-5-16-10(8)11(13)14/h3,5,9H,2,4,6-7H2,1H3,(H,13,14).
What are the key properties of 3-[[methyl(oxolan-3-yl)amino]methyl]thiophene-2-carboxylic acid?
3-[[methyl(oxolan-3-yl)amino]methyl]thiophene-2-carboxylic acid has a molecular weight of 241.31 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[methyl(oxolan-3-yl)amino]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 82742607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).