4-[(3-acetylphenyl)carbamoyl]thiomorpholine-3-carboxylic acid

C14H16N2O4S — CID 82902218

IUPAC4-[(3-acetylphenyl)carbamoyl]thiomorpholine-3-carboxylic acid
SMILESCC(=O)c1cccc(NC(=O)N2CCSCC2C(=O)O)c1
InChIInChI=1S/C14H16N2O4S/c1-9(17)10-3-2-4-11(7-10)15-14(20)16-5-6-21-8-12(16)13(18)19/h2-4,7,12H,5-6,8H2,1H3,(H,15,20)(H,18,19)
InChIKeyCLYLSAAAXGBINA-UHFFFAOYSA-N
MW308.36 g/mol
LogP1.92
Rot. Bonds3

About 4-[(3-acetylphenyl)carbamoyl]thiomorpholine-3-carboxylic acid

4-[(3-acetylphenyl)carbamoyl]thiomorpholine-3-carboxylic acid (PubChem CID 82902218) has the molecular formula C14H16N2O4S and a molecular weight of 308.36 g/mol. Its IUPAC name is 4-[(3-acetylphenyl)carbamoyl]thiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-[(3-acetylphenyl)carbamoyl]thiomorpholine-3-carboxylic acid
PubChem CID82902218
Molecular FormulaC14H16N2O4S
Molecular Weight308.36 g/mol
Exact Mass308.08
IUPAC Name4-[(3-acetylphenyl)carbamoyl]thiomorpholine-3-carboxylic acid
SMILESCC(=O)c1cccc(NC(=O)N2CCSCC2C(=O)O)c1
InChIInChI=1S/C14H16N2O4S/c1-9(17)10-3-2-4-11(7-10)15-14(20)16-5-6-21-8-12(16)13(18)19/h2-4,7,12H,5-6,8H2,1H3,(H,15,20)(H,18,19)
InChIKeyCLYLSAAAXGBINA-UHFFFAOYSA-N
XLogP1.92
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[(3-acetylphenyl)carbamoyl]thiomorpholine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(3-acetamidobenzoyl)thiomorpholine-3-carboxylic acid
CID 78979434
4-[(3-nitrophenyl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82902217
4-[(3-fluoro-4-methylphenyl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82904708
4-[(4-bromo-3-methylphenyl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82904704
(2S,4R)-1-[(3-acetylphenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 63843514
3-(3-acetamidobenzoyl)-1,3-thiazolidine-4-carboxylic acid
CID 43359495
(2R,4R)-1-[(3-acetylphenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 79000304
4-[(2,6-dichlorophenyl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82906756
1-[(3-acetylphenyl)carbamoyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102776316
4-[(2-bromo-3-methylphenyl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82906447
4-[(2,3-difluorophenyl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82904395
4-[(2-fluorophenyl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82901283

Frequently Asked Questions

What is the IUPAC name of 4-[(3-acetylphenyl)carbamoyl]thiomorpholine-3-carboxylic acid?
The IUPAC name of 4-[(3-acetylphenyl)carbamoyl]thiomorpholine-3-carboxylic acid (CID 82902218) is 4-[(3-acetylphenyl)carbamoyl]thiomorpholine-3-carboxylic acid.
What is the SMILES notation for 4-[(3-acetylphenyl)carbamoyl]thiomorpholine-3-carboxylic acid?
The canonical SMILES for 4-[(3-acetylphenyl)carbamoyl]thiomorpholine-3-carboxylic acid is CC(=O)c1cccc(NC(=O)N2CCSCC2C(=O)O)c1.
What is the InChIKey of 4-[(3-acetylphenyl)carbamoyl]thiomorpholine-3-carboxylic acid?
The InChIKey is CLYLSAAAXGBINA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4S/c1-9(17)10-3-2-4-11(7-10)15-14(20)16-5-6-21-8-12(16)13(18)19/h2-4,7,12H,5-6,8H2,1H3,(H,15,20)(H,18,19).
What are the key properties of 4-[(3-acetylphenyl)carbamoyl]thiomorpholine-3-carboxylic acid?
4-[(3-acetylphenyl)carbamoyl]thiomorpholine-3-carboxylic acid has a molecular weight of 308.36 g/mol, XLogP of 1.92, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-acetylphenyl)carbamoyl]thiomorpholine-3-carboxylic acid is sourced from PubChem (CID 82902218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).