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

C15H19NO4S — CID 78979759

IUPAC4-[2-(4-ethoxyphenyl)acetyl]thiomorpholine-3-carboxylic acid
SMILESCCOc1ccc(CC(=O)N2CCSCC2C(=O)O)cc1
InChIInChI=1S/C15H19NO4S/c1-2-20-12-5-3-11(4-6-12)9-14(17)16-7-8-21-10-13(16)15(18)19/h3-6,13H,2,7-10H2,1H3,(H,18,19)
InChIKeyIBYVNMCTZGVFII-UHFFFAOYSA-N
MW309.39 g/mol
LogP1.66
Rot. Bonds5

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

4-[2-(4-ethoxyphenyl)acetyl]thiomorpholine-3-carboxylic acid (PubChem CID 78979759) has the molecular formula C15H19NO4S and a molecular weight of 309.39 g/mol. Its IUPAC name is 4-[2-(4-ethoxyphenyl)acetyl]thiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-[2-(4-ethoxyphenyl)acetyl]thiomorpholine-3-carboxylic acid
PubChem CID78979759
Molecular FormulaC15H19NO4S
Molecular Weight309.39 g/mol
Exact Mass309.10
IUPAC Name4-[2-(4-ethoxyphenyl)acetyl]thiomorpholine-3-carboxylic acid
SMILESCCOc1ccc(CC(=O)N2CCSCC2C(=O)O)cc1
InChIInChI=1S/C15H19NO4S/c1-2-20-12-5-3-11(4-6-12)9-14(17)16-7-8-21-10-13(16)15(18)19/h3-6,13H,2,7-10H2,1H3,(H,18,19)
InChIKeyIBYVNMCTZGVFII-UHFFFAOYSA-N
XLogP1.66
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-(4-methoxyphenyl)acetyl]thiomorpholine-3-carboxylic acid
CID 78979641
4-(2-thiophen-3-ylacetyl)thiomorpholine-3-carboxylic acid
CID 78979377
4-(2-pyridin-3-ylacetyl)thiomorpholine-3-carboxylic acid
CID 82900776
4-[3-(4-aminophenyl)propanoyl]thiomorpholine-3-carboxylic acid
CID 82904188
4-(4-ethoxy-4-oxobutanoyl)thiomorpholine-3-carboxylic acid
CID 82900928
3-[2-(4-ethoxyphenyl)sulfanylacetyl]-1,3-thiazolidine-4-carboxylic acid
CID 43359228
1-[2-(4-ethoxyphenyl)acetyl]piperidine-4-carboxylic acid
CID 43238969
4-[(4-methoxyphenyl)methylcarbamoyl]thiomorpholine-3-carboxylic acid
CID 82901955
4-[3-(2-methylphenyl)propanoyl]thiomorpholine-3-carboxylic acid
CID 82901281
2-(4-ethoxyphenyl)-1-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 61408770
4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]thiomorpholine-3-carboxylic acid
CID 78979616
4-[2-(4-ethoxyphenyl)acetyl]-1,3-dimethylpiperazin-2-one
CID 110741176

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-ethoxyphenyl)acetyl]thiomorpholine-3-carboxylic acid?
The IUPAC name of 4-[2-(4-ethoxyphenyl)acetyl]thiomorpholine-3-carboxylic acid (CID 78979759) is 4-[2-(4-ethoxyphenyl)acetyl]thiomorpholine-3-carboxylic acid.
What is the SMILES notation for 4-[2-(4-ethoxyphenyl)acetyl]thiomorpholine-3-carboxylic acid?
The canonical SMILES for 4-[2-(4-ethoxyphenyl)acetyl]thiomorpholine-3-carboxylic acid is CCOc1ccc(CC(=O)N2CCSCC2C(=O)O)cc1.
What is the InChIKey of 4-[2-(4-ethoxyphenyl)acetyl]thiomorpholine-3-carboxylic acid?
The InChIKey is IBYVNMCTZGVFII-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4S/c1-2-20-12-5-3-11(4-6-12)9-14(17)16-7-8-21-10-13(16)15(18)19/h3-6,13H,2,7-10H2,1H3,(H,18,19).
What are the key properties of 4-[2-(4-ethoxyphenyl)acetyl]thiomorpholine-3-carboxylic acid?
4-[2-(4-ethoxyphenyl)acetyl]thiomorpholine-3-carboxylic acid has a molecular weight of 309.39 g/mol, XLogP of 1.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-ethoxyphenyl)acetyl]thiomorpholine-3-carboxylic acid is sourced from PubChem (CID 78979759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).