4-[[2-(ethoxymethyl)morpholin-4-yl]methyl]thiophene-2-carboxylic acid;2,2,2-trifluoroacetic acid

C15H20F3NO6S — CID 136574735

IUPAC4-[[2-(ethoxymethyl)morpholin-4-yl]methyl]thiophene-2-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCCOCC1CN(Cc2csc(C(=O)O)c2)CCO1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H19NO4S.C2HF3O2/c1-2-17-8-11-7-14(3-4-18-11)6-10-5-12(13(15)16)19-9-10;3-2(4,5)1(6)7/h5,9,11H,2-4,6-8H2,1H3,(H,15,16);(H,6,7)
InChIKeyAONIPGWALPQZNO-UHFFFAOYSA-N
MW399.39 g/mol
LogP2.32
Rot. Bonds6

About 4-[[2-(ethoxymethyl)morpholin-4-yl]methyl]thiophene-2-carboxylic acid;2,2,2-trifluoroacetic acid

4-[[2-(ethoxymethyl)morpholin-4-yl]methyl]thiophene-2-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 136574735) has the molecular formula C15H20F3NO6S and a molecular weight of 399.39 g/mol. Its IUPAC name is 4-[[2-(ethoxymethyl)morpholin-4-yl]methyl]thiophene-2-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[[2-(ethoxymethyl)morpholin-4-yl]methyl]thiophene-2-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID136574735
Molecular FormulaC15H20F3NO6S
Molecular Weight399.39 g/mol
Exact Mass399.10
IUPAC Name4-[[2-(ethoxymethyl)morpholin-4-yl]methyl]thiophene-2-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCCOCC1CN(Cc2csc(C(=O)O)c2)CCO1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H19NO4S.C2HF3O2/c1-2-17-8-11-7-14(3-4-18-11)6-10-5-12(13(15)16)19-9-10;3-2(4,5)1(6)7/h5,9,11H,2-4,6-8H2,1H3,(H,15,16);(H,6,7)
InChIKeyAONIPGWALPQZNO-UHFFFAOYSA-N
XLogP2.32
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.39
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(ethoxymethyl)morpholin-4-yl]methyl]thiophene-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[[2-(ethoxymethyl)morpholin-4-yl]methyl]thiophene-2-carboxylic acid;2,2,2-trifluoroacetic acid (CID 136574735) is 4-[[2-(ethoxymethyl)morpholin-4-yl]methyl]thiophene-2-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[[2-(ethoxymethyl)morpholin-4-yl]methyl]thiophene-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[[2-(ethoxymethyl)morpholin-4-yl]methyl]thiophene-2-carboxylic acid;2,2,2-trifluoroacetic acid is CCOCC1CN(Cc2csc(C(=O)O)c2)CCO1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[[2-(ethoxymethyl)morpholin-4-yl]methyl]thiophene-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is AONIPGWALPQZNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4S.C2HF3O2/c1-2-17-8-11-7-14(3-4-18-11)6-10-5-12(13(15)16)19-9-10;3-2(4,5)1(6)7/h5,9,11H,2-4,6-8H2,1H3,(H,15,16);(H,6,7).
What are the key properties of 4-[[2-(ethoxymethyl)morpholin-4-yl]methyl]thiophene-2-carboxylic acid;2,2,2-trifluoroacetic acid?
4-[[2-(ethoxymethyl)morpholin-4-yl]methyl]thiophene-2-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 399.39 g/mol, XLogP of 2.32, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(ethoxymethyl)morpholin-4-yl]methyl]thiophene-2-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 136574735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).