4-[[2,2-dimethyl-6-(phenoxymethyl)morpholin-4-yl]methyl]-5-methylthiophene-2-carboxylic acid

C20H25NO4S — CID 136552298

IUPAC4-[[2,2-dimethyl-6-(phenoxymethyl)morpholin-4-yl]methyl]-5-methylthiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)cc1CN1CC(COc2ccccc2)OC(C)(C)C1
InChIInChI=1S/C20H25NO4S/c1-14-15(9-18(26-14)19(22)23)10-21-11-17(25-20(2,3)13-21)12-24-16-7-5-4-6-8-16/h4-9,17H,10-13H2,1-3H3,(H,22,23)
InChIKeySPPJBKJUDXHNLU-UHFFFAOYSA-N
MW375.49 g/mol
LogP3.81
Rot. Bonds6

About 4-[[2,2-dimethyl-6-(phenoxymethyl)morpholin-4-yl]methyl]-5-methylthiophene-2-carboxylic acid

4-[[2,2-dimethyl-6-(phenoxymethyl)morpholin-4-yl]methyl]-5-methylthiophene-2-carboxylic acid (PubChem CID 136552298) has the molecular formula C20H25NO4S and a molecular weight of 375.49 g/mol. Its IUPAC name is 4-[[2,2-dimethyl-6-(phenoxymethyl)morpholin-4-yl]methyl]-5-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[[2,2-dimethyl-6-(phenoxymethyl)morpholin-4-yl]methyl]-5-methylthiophene-2-carboxylic acid
PubChem CID136552298
Molecular FormulaC20H25NO4S
Molecular Weight375.49 g/mol
Exact Mass375.15
IUPAC Name4-[[2,2-dimethyl-6-(phenoxymethyl)morpholin-4-yl]methyl]-5-methylthiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)cc1CN1CC(COc2ccccc2)OC(C)(C)C1
InChIInChI=1S/C20H25NO4S/c1-14-15(9-18(26-14)19(22)23)10-21-11-17(25-20(2,3)13-21)12-24-16-7-5-4-6-8-16/h4-9,17H,10-13H2,1-3H3,(H,22,23)
InChIKeySPPJBKJUDXHNLU-UHFFFAOYSA-N
XLogP3.81
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[2,2-dimethyl-6-(phenoxymethyl)morpholin-4-yl]methyl]-5-methylthiophene-2-carboxylic acid?
The IUPAC name of 4-[[2,2-dimethyl-6-(phenoxymethyl)morpholin-4-yl]methyl]-5-methylthiophene-2-carboxylic acid (CID 136552298) is 4-[[2,2-dimethyl-6-(phenoxymethyl)morpholin-4-yl]methyl]-5-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 4-[[2,2-dimethyl-6-(phenoxymethyl)morpholin-4-yl]methyl]-5-methylthiophene-2-carboxylic acid?
The canonical SMILES for 4-[[2,2-dimethyl-6-(phenoxymethyl)morpholin-4-yl]methyl]-5-methylthiophene-2-carboxylic acid is Cc1sc(C(=O)O)cc1CN1CC(COc2ccccc2)OC(C)(C)C1.
What is the InChIKey of 4-[[2,2-dimethyl-6-(phenoxymethyl)morpholin-4-yl]methyl]-5-methylthiophene-2-carboxylic acid?
The InChIKey is SPPJBKJUDXHNLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO4S/c1-14-15(9-18(26-14)19(22)23)10-21-11-17(25-20(2,3)13-21)12-24-16-7-5-4-6-8-16/h4-9,17H,10-13H2,1-3H3,(H,22,23).
What are the key properties of 4-[[2,2-dimethyl-6-(phenoxymethyl)morpholin-4-yl]methyl]-5-methylthiophene-2-carboxylic acid?
4-[[2,2-dimethyl-6-(phenoxymethyl)morpholin-4-yl]methyl]-5-methylthiophene-2-carboxylic acid has a molecular weight of 375.49 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2,2-dimethyl-6-(phenoxymethyl)morpholin-4-yl]methyl]-5-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 136552298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).