4-[3-(4-aminophenyl)propanoyl]thiomorpholine-3-carboxylic acid

C14H18N2O3S — CID 82904188

IUPAC4-[3-(4-aminophenyl)propanoyl]thiomorpholine-3-carboxylic acid
SMILESNc1ccc(CCC(=O)N2CCSCC2C(=O)O)cc1
InChIInChI=1S/C14H18N2O3S/c15-11-4-1-10(2-5-11)3-6-13(17)16-7-8-20-9-12(16)14(18)19/h1-2,4-5,12H,3,6-9,15H2,(H,18,19)
InChIKeyNCEWCZVZLDTVCR-UHFFFAOYSA-N
MW294.38 g/mol
LogP1.23
Rot. Bonds4

About 4-[3-(4-aminophenyl)propanoyl]thiomorpholine-3-carboxylic acid

4-[3-(4-aminophenyl)propanoyl]thiomorpholine-3-carboxylic acid (PubChem CID 82904188) has the molecular formula C14H18N2O3S and a molecular weight of 294.38 g/mol. Its IUPAC name is 4-[3-(4-aminophenyl)propanoyl]thiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-[3-(4-aminophenyl)propanoyl]thiomorpholine-3-carboxylic acid
PubChem CID82904188
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC Name4-[3-(4-aminophenyl)propanoyl]thiomorpholine-3-carboxylic acid
SMILESNc1ccc(CCC(=O)N2CCSCC2C(=O)O)cc1
InChIInChI=1S/C14H18N2O3S/c15-11-4-1-10(2-5-11)3-6-13(17)16-7-8-20-9-12(16)14(18)19/h1-2,4-5,12H,3,6-9,15H2,(H,18,19)
InChIKeyNCEWCZVZLDTVCR-UHFFFAOYSA-N
XLogP1.23
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[3-(2-chlorophenyl)propanoyl]thiomorpholine-3-carboxylic acid
CID 78980263
4-[3-(2-methylphenyl)propanoyl]thiomorpholine-3-carboxylic acid
CID 82901281
4-(3-pyridin-2-ylpropanoyl)thiomorpholine-3-carboxylic acid
CID 82900694
4-[2-(4-methoxyphenyl)acetyl]thiomorpholine-3-carboxylic acid
CID 78979641
4-[1-(4-aminophenyl)cyclopropanecarbonyl]thiomorpholine-3-carboxylic acid
CID 115913897
4-[2-(4-ethoxyphenyl)acetyl]thiomorpholine-3-carboxylic acid
CID 78979759
4-(4-ethoxy-4-oxobutanoyl)thiomorpholine-3-carboxylic acid
CID 82900928
4-(2-thiophen-3-ylacetyl)thiomorpholine-3-carboxylic acid
CID 78979377
4-[3-(2,5-dioxopyrrolidin-1-yl)propanoyl]thiomorpholine-3-carboxylic acid
CID 82901485
4-(5-amino-2-bromobenzoyl)thiomorpholine-3-carboxylic acid
CID 82904926
4-(3-aminobutanoyl)thiomorpholine-3-carboxylic acid
CID 82904428
4-(2-pyridin-3-ylacetyl)thiomorpholine-3-carboxylic acid
CID 82900776

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-aminophenyl)propanoyl]thiomorpholine-3-carboxylic acid?
The IUPAC name of 4-[3-(4-aminophenyl)propanoyl]thiomorpholine-3-carboxylic acid (CID 82904188) is 4-[3-(4-aminophenyl)propanoyl]thiomorpholine-3-carboxylic acid.
What is the SMILES notation for 4-[3-(4-aminophenyl)propanoyl]thiomorpholine-3-carboxylic acid?
The canonical SMILES for 4-[3-(4-aminophenyl)propanoyl]thiomorpholine-3-carboxylic acid is Nc1ccc(CCC(=O)N2CCSCC2C(=O)O)cc1.
What is the InChIKey of 4-[3-(4-aminophenyl)propanoyl]thiomorpholine-3-carboxylic acid?
The InChIKey is NCEWCZVZLDTVCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3S/c15-11-4-1-10(2-5-11)3-6-13(17)16-7-8-20-9-12(16)14(18)19/h1-2,4-5,12H,3,6-9,15H2,(H,18,19).
What are the key properties of 4-[3-(4-aminophenyl)propanoyl]thiomorpholine-3-carboxylic acid?
4-[3-(4-aminophenyl)propanoyl]thiomorpholine-3-carboxylic acid has a molecular weight of 294.38 g/mol, XLogP of 1.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-aminophenyl)propanoyl]thiomorpholine-3-carboxylic acid is sourced from PubChem (CID 82904188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).