3-[(2,2,6-trimethylmorpholin-4-yl)methyl]thiophene-2-carboxylic acid

C13H19NO3S — CID 55246853

IUPAC3-[(2,2,6-trimethylmorpholin-4-yl)methyl]thiophene-2-carboxylic acid
SMILESCC1CN(Cc2ccsc2C(=O)O)CC(C)(C)O1
InChIInChI=1S/C13H19NO3S/c1-9-6-14(8-13(2,3)17-9)7-10-4-5-18-11(10)12(15)16/h4-5,9H,6-8H2,1-3H3,(H,15,16)
InChIKeyVIBORQVWHMJTFK-UHFFFAOYSA-N
MW269.37 g/mol
LogP2.45
Rot. Bonds3

About 3-[(2,2,6-trimethylmorpholin-4-yl)methyl]thiophene-2-carboxylic acid

3-[(2,2,6-trimethylmorpholin-4-yl)methyl]thiophene-2-carboxylic acid (PubChem CID 55246853) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is 3-[(2,2,6-trimethylmorpholin-4-yl)methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2,2,6-trimethylmorpholin-4-yl)methyl]thiophene-2-carboxylic acid
PubChem CID55246853
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Name3-[(2,2,6-trimethylmorpholin-4-yl)methyl]thiophene-2-carboxylic acid
SMILESCC1CN(Cc2ccsc2C(=O)O)CC(C)(C)O1
InChIInChI=1S/C13H19NO3S/c1-9-6-14(8-13(2,3)17-9)7-10-4-5-18-11(10)12(15)16/h4-5,9H,6-8H2,1-3H3,(H,15,16)
InChIKeyVIBORQVWHMJTFK-UHFFFAOYSA-N
XLogP2.45
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-((Dimethylamino)methyl)thiophene-2-carboxylic acid hydrochloride
CID 71755880
1-[Benzyl(methyl)amino]propan-2-yl thiophene-2-carboxylate
CID 645477
3-[[4-(1-Methoxy-2-methylpropan-2-yl)piperazin-1-yl]methyl]thiophene-2-carboxylic acid
CID 136550644
4-[[(2R)-2-(methoxymethyl)-2-methylmorpholin-4-yl]methyl]-5-methylthiophene-2-carboxylic acid
CID 164641944
3-((Dimethylamino)methyl)thiophene-2-carboxylic acid
CID 63639375
3-[[Propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]thiophene-2-carboxylic acid
CID 55246666
3-[[4-(2,2,2-Trifluoroethyl)piperazin-1-yl]methyl]thiophene-2-carboxylic acid
CID 63639234
3-[[Methyl(2,2,2-trifluoroethyl)amino]methyl]thiophene-2-carboxylic acid
CID 63639380
3-[[Ethyl(2,2,2-trifluoroethyl)amino]methyl]thiophene-2-carboxylic acid
CID 63640415
3-[[Propyl(2,2,2-trifluoroethyl)amino]methyl]thiophene-2-carboxylic acid
CID 63641104
3-[[3-(Trifluoromethyl)piperidin-1-yl]methyl]thiophene-2-carboxylic acid
CID 65537266
3-[[4-(Trifluoromethyl)piperidin-1-yl]methyl]thiophene-2-carboxylic acid
CID 65539185

Frequently Asked Questions

What is the IUPAC name of 3-[(2,2,6-trimethylmorpholin-4-yl)methyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[(2,2,6-trimethylmorpholin-4-yl)methyl]thiophene-2-carboxylic acid (CID 55246853) is 3-[(2,2,6-trimethylmorpholin-4-yl)methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(2,2,6-trimethylmorpholin-4-yl)methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(2,2,6-trimethylmorpholin-4-yl)methyl]thiophene-2-carboxylic acid is CC1CN(Cc2ccsc2C(=O)O)CC(C)(C)O1.
What is the InChIKey of 3-[(2,2,6-trimethylmorpholin-4-yl)methyl]thiophene-2-carboxylic acid?
The InChIKey is VIBORQVWHMJTFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-9-6-14(8-13(2,3)17-9)7-10-4-5-18-11(10)12(15)16/h4-5,9H,6-8H2,1-3H3,(H,15,16).
What are the key properties of 3-[(2,2,6-trimethylmorpholin-4-yl)methyl]thiophene-2-carboxylic acid?
3-[(2,2,6-trimethylmorpholin-4-yl)methyl]thiophene-2-carboxylic acid has a molecular weight of 269.37 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,2,6-trimethylmorpholin-4-yl)methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 55246853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).