4-(3-acetamidobenzoyl)thiomorpholine-3-carboxylic acid

C14H16N2O4S — CID 78979434

IUPAC4-(3-acetamidobenzoyl)thiomorpholine-3-carboxylic acid
SMILESCC(=O)Nc1cccc(C(=O)N2CCSCC2C(=O)O)c1
InChIInChI=1S/C14H16N2O4S/c1-9(17)15-11-4-2-3-10(7-11)13(18)16-5-6-21-8-12(16)14(19)20/h2-4,7,12H,5-6,8H2,1H3,(H,15,17)(H,19,20)
InChIKeyOKKCZJLUYIBLPF-UHFFFAOYSA-N
MW308.36 g/mol
LogP1.29
Rot. Bonds3

About 4-(3-acetamidobenzoyl)thiomorpholine-3-carboxylic acid

4-(3-acetamidobenzoyl)thiomorpholine-3-carboxylic acid (PubChem CID 78979434) has the molecular formula C14H16N2O4S and a molecular weight of 308.36 g/mol. Its IUPAC name is 4-(3-acetamidobenzoyl)thiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-(3-acetamidobenzoyl)thiomorpholine-3-carboxylic acid
PubChem CID78979434
Molecular FormulaC14H16N2O4S
Molecular Weight308.36 g/mol
Exact Mass308.08
IUPAC Name4-(3-acetamidobenzoyl)thiomorpholine-3-carboxylic acid
SMILESCC(=O)Nc1cccc(C(=O)N2CCSCC2C(=O)O)c1
InChIInChI=1S/C14H16N2O4S/c1-9(17)15-11-4-2-3-10(7-11)13(18)16-5-6-21-8-12(16)14(19)20/h2-4,7,12H,5-6,8H2,1H3,(H,15,17)(H,19,20)
InChIKeyOKKCZJLUYIBLPF-UHFFFAOYSA-N
XLogP1.29
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 ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-acetamidobenzoyl)-1,3-thiazolidine-4-carboxylic acid
CID 43359495
4-[(3-acetylphenyl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82902218
N-[3-(thiomorpholine-4-carbonyl)phenyl]acetamide
CID 47289091
4-(4-fluoro-3-methylbenzoyl)thiomorpholine-3-carboxylic acid
CID 82901000
4-[(3-nitrophenyl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82902217
4-(3-bromo-4-methoxybenzoyl)thiomorpholine-3-carboxylic acid
CID 78980259
4-[3-[(2,5-dimethylphenyl)sulfonylamino]benzoyl]thiomorpholine-3-carboxamide
CID 171822702
N-[3-(2,4-dimethyl-3-oxopiperazine-1-carbonyl)phenyl]acetamide
CID 110741190
4-(4-acetyl-1H-pyrrole-2-carbonyl)thiomorpholine-3-carboxylic acid
CID 82900558
N-[3-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]acetamide
CID 66262101
N-[3-(3,4-dihydroxypyrrolidine-1-carbonyl)phenyl]acetamide
CID 106671409
4-[(3-fluoro-4-methylphenyl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82904708

Frequently Asked Questions

What is the IUPAC name of 4-(3-acetamidobenzoyl)thiomorpholine-3-carboxylic acid?
The IUPAC name of 4-(3-acetamidobenzoyl)thiomorpholine-3-carboxylic acid (CID 78979434) is 4-(3-acetamidobenzoyl)thiomorpholine-3-carboxylic acid.
What is the SMILES notation for 4-(3-acetamidobenzoyl)thiomorpholine-3-carboxylic acid?
The canonical SMILES for 4-(3-acetamidobenzoyl)thiomorpholine-3-carboxylic acid is CC(=O)Nc1cccc(C(=O)N2CCSCC2C(=O)O)c1.
What is the InChIKey of 4-(3-acetamidobenzoyl)thiomorpholine-3-carboxylic acid?
The InChIKey is OKKCZJLUYIBLPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4S/c1-9(17)15-11-4-2-3-10(7-11)13(18)16-5-6-21-8-12(16)14(19)20/h2-4,7,12H,5-6,8H2,1H3,(H,15,17)(H,19,20).
What are the key properties of 4-(3-acetamidobenzoyl)thiomorpholine-3-carboxylic acid?
4-(3-acetamidobenzoyl)thiomorpholine-3-carboxylic acid has a molecular weight of 308.36 g/mol, XLogP of 1.29, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-acetamidobenzoyl)thiomorpholine-3-carboxylic acid is sourced from PubChem (CID 78979434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).