4-[2-(4-methoxyphenyl)acetyl]thiomorpholine-3-carboxylic acid

C14H17NO4S — CID 78979641

IUPAC4-[2-(4-methoxyphenyl)acetyl]thiomorpholine-3-carboxylic acid
SMILESCOc1ccc(CC(=O)N2CCSCC2C(=O)O)cc1
InChIInChI=1S/C14H17NO4S/c1-19-11-4-2-10(3-5-11)8-13(16)15-6-7-20-9-12(15)14(17)18/h2-5,12H,6-9H2,1H3,(H,17,18)
InChIKeyQXHOPLIXQSFTIS-UHFFFAOYSA-N
MW295.36 g/mol
LogP1.27
Rot. Bonds4

About 4-[2-(4-methoxyphenyl)acetyl]thiomorpholine-3-carboxylic acid

4-[2-(4-methoxyphenyl)acetyl]thiomorpholine-3-carboxylic acid (PubChem CID 78979641) has the molecular formula C14H17NO4S and a molecular weight of 295.36 g/mol. Its IUPAC name is 4-[2-(4-methoxyphenyl)acetyl]thiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-[2-(4-methoxyphenyl)acetyl]thiomorpholine-3-carboxylic acid
PubChem CID78979641
Molecular FormulaC14H17NO4S
Molecular Weight295.36 g/mol
Exact Mass295.09
IUPAC Name4-[2-(4-methoxyphenyl)acetyl]thiomorpholine-3-carboxylic acid
SMILESCOc1ccc(CC(=O)N2CCSCC2C(=O)O)cc1
InChIInChI=1S/C14H17NO4S/c1-19-11-4-2-10(3-5-11)8-13(16)15-6-7-20-9-12(15)14(17)18/h2-5,12H,6-9H2,1H3,(H,17,18)
InChIKeyQXHOPLIXQSFTIS-UHFFFAOYSA-N
XLogP1.27
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-(4-ethoxyphenyl)acetyl]thiomorpholine-3-carboxylic acid
CID 78979759
4-[(4-methoxyphenyl)methylcarbamoyl]thiomorpholine-3-carboxylic acid
CID 82901955
4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]thiomorpholine-3-carboxylic acid
CID 78979616
4-(2-thiophen-3-ylacetyl)thiomorpholine-3-carboxylic acid
CID 78979377
2-(4-methoxyphenyl)-1-thiomorpholin-4-ylethanone
CID 78793597
4-(2-pyridin-3-ylacetyl)thiomorpholine-3-carboxylic acid
CID 82900776
4-[3-(4-aminophenyl)propanoyl]thiomorpholine-3-carboxylic acid
CID 82904188
1-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-2-(4-methoxyphenyl)ethanone
CID 90568151
4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]thiomorpholine-3-carboxylic acid
CID 82900693
4-[3-(2-methylphenyl)propanoyl]thiomorpholine-3-carboxylic acid
CID 82901281
(4R)-3-[2-(4-methoxyphenyl)acetyl]-N-methyl-N-propan-2-yl-1,3-thiazolidine-4-carboxamide
CID 95302302
2-(4-methoxyphenyl)-1-(2-pyridin-4-yl-1,3-thiazolidin-3-yl)ethanone
CID 5079864

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-methoxyphenyl)acetyl]thiomorpholine-3-carboxylic acid?
The IUPAC name of 4-[2-(4-methoxyphenyl)acetyl]thiomorpholine-3-carboxylic acid (CID 78979641) is 4-[2-(4-methoxyphenyl)acetyl]thiomorpholine-3-carboxylic acid.
What is the SMILES notation for 4-[2-(4-methoxyphenyl)acetyl]thiomorpholine-3-carboxylic acid?
The canonical SMILES for 4-[2-(4-methoxyphenyl)acetyl]thiomorpholine-3-carboxylic acid is COc1ccc(CC(=O)N2CCSCC2C(=O)O)cc1.
What is the InChIKey of 4-[2-(4-methoxyphenyl)acetyl]thiomorpholine-3-carboxylic acid?
The InChIKey is QXHOPLIXQSFTIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4S/c1-19-11-4-2-10(3-5-11)8-13(16)15-6-7-20-9-12(15)14(17)18/h2-5,12H,6-9H2,1H3,(H,17,18).
What are the key properties of 4-[2-(4-methoxyphenyl)acetyl]thiomorpholine-3-carboxylic acid?
4-[2-(4-methoxyphenyl)acetyl]thiomorpholine-3-carboxylic acid has a molecular weight of 295.36 g/mol, XLogP of 1.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-methoxyphenyl)acetyl]thiomorpholine-3-carboxylic acid is sourced from PubChem (CID 78979641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).