6-[2-(benzylamino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid

C14H16N2O4S — CID 3158850

IUPAC6-[2-(benzylamino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid
SMILESO=C(CC1SCC(C(=O)O)NC1=O)NCc1ccccc1
InChIInChI=1S/C14H16N2O4S/c17-12(15-7-9-4-2-1-3-5-9)6-11-13(18)16-10(8-21-11)14(19)20/h1-5,10-11H,6-8H2,(H,15,17)(H,16,18)(H,19,20)
InChIKeyVLPIZFYSXRGAQN-UHFFFAOYSA-N
MW308.36 g/mol
LogP0.38
Rot. Bonds5

About 6-[2-(benzylamino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid

6-[2-(benzylamino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid (PubChem CID 3158850) has the molecular formula C14H16N2O4S and a molecular weight of 308.36 g/mol. Its IUPAC name is 6-[2-(benzylamino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name6-[2-(benzylamino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid
PubChem CID3158850
Molecular FormulaC14H16N2O4S
Molecular Weight308.36 g/mol
Exact Mass308.08
IUPAC Name6-[2-(benzylamino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid
SMILESO=C(CC1SCC(C(=O)O)NC1=O)NCc1ccccc1
InChIInChI=1S/C14H16N2O4S/c17-12(15-7-9-4-2-1-3-5-9)6-11-13(18)16-10(8-21-11)14(19)20/h1-5,10-11H,6-8H2,(H,15,17)(H,16,18)(H,19,20)
InChIKeyVLPIZFYSXRGAQN-UHFFFAOYSA-N
XLogP0.38
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 6-[2-(benzylamino)-2-oxoethyl]-5-oxothiomorpholine-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

(3S,6S)-6-[2-(benzylamino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate
CID 6966137
(3S,6S)-6-benzyl-5-oxothiomorpholine-3-carboxylic acid
CID 25323506
6-[2-(4-chloroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid
CID 17190497
N-benzyl-2-[(5S)-2,4-dioxo-1,3-thiazolidin-5-yl]acetamide
CID 1352347
(3R,6S)-6-[2-(2-ethoxyanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid
CID 29101775
5-oxo-6-[2-oxo-2-(4-propan-2-ylanilino)ethyl]thiomorpholine-3-carboxylic acid
CID 17190499
6-[2-(4-nitroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid
CID 17198316
(3R,6S)-6-[(3-chlorophenyl)methyl]-5-oxothiomorpholine-3-carboxylic acid
CID 95002052
(3S,6R)-6-[(4-bromophenyl)methyl]-5-oxothiomorpholine-3-carboxylic acid
CID 95002024
N-benzyl-2-[(2R)-3-oxopiperazin-2-yl]acetamide
CID 41385144
2-[(5S)-2-amino-4-oxo-1,3-thiazol-5-yl]-N-benzylacetamide
CID 1355205
N-benzyl-2-[(2R)-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]acetamide
CID 795021

Frequently Asked Questions

What is the IUPAC name of 6-[2-(benzylamino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid?
The IUPAC name of 6-[2-(benzylamino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid (CID 3158850) is 6-[2-(benzylamino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid.
What is the SMILES notation for 6-[2-(benzylamino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid?
The canonical SMILES for 6-[2-(benzylamino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid is O=C(CC1SCC(C(=O)O)NC1=O)NCc1ccccc1.
What is the InChIKey of 6-[2-(benzylamino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid?
The InChIKey is VLPIZFYSXRGAQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4S/c17-12(15-7-9-4-2-1-3-5-9)6-11-13(18)16-10(8-21-11)14(19)20/h1-5,10-11H,6-8H2,(H,15,17)(H,16,18)(H,19,20).
What are the key properties of 6-[2-(benzylamino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid?
6-[2-(benzylamino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid has a molecular weight of 308.36 g/mol, XLogP of 0.38, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(benzylamino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid is sourced from PubChem (CID 3158850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).