methyl (3R,6R)-6-(2-anilino-2-oxoethyl)-5-oxothiomorpholine-3-carboxylate

C14H16N2O4S — CID 7463464

IUPACmethyl (3R,6R)-6-(2-anilino-2-oxoethyl)-5-oxothiomorpholine-3-carboxylate
SMILESCOC(=O)[C@@H]1CS[C@H](CC(=O)Nc2ccccc2)C(=O)N1
InChIInChI=1S/C14H16N2O4S/c1-20-14(19)10-8-21-11(13(18)16-10)7-12(17)15-9-5-3-2-4-6-9/h2-6,10-11H,7-8H2,1H3,(H,15,17)(H,16,18)/t10-,11+/m0/s1
InChIKeyHPOZRNFHYXHELK-WDEREUQCSA-N
MW308.36 g/mol
LogP0.79
Rot. Bonds4

About methyl (3R,6R)-6-(2-anilino-2-oxoethyl)-5-oxothiomorpholine-3-carboxylate

methyl (3R,6R)-6-(2-anilino-2-oxoethyl)-5-oxothiomorpholine-3-carboxylate (PubChem CID 7463464) has the molecular formula C14H16N2O4S and a molecular weight of 308.36 g/mol. Its IUPAC name is methyl (3R,6R)-6-(2-anilino-2-oxoethyl)-5-oxothiomorpholine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R,6R)-6-(2-anilino-2-oxoethyl)-5-oxothiomorpholine-3-carboxylate
PubChem CID7463464
Molecular FormulaC14H16N2O4S
Molecular Weight308.36 g/mol
Exact Mass308.08
IUPAC Namemethyl (3R,6R)-6-(2-anilino-2-oxoethyl)-5-oxothiomorpholine-3-carboxylate
SMILESCOC(=O)[C@@H]1CS[C@H](CC(=O)Nc2ccccc2)C(=O)N1
InChIInChI=1S/C14H16N2O4S/c1-20-14(19)10-8-21-11(13(18)16-10)7-12(17)15-9-5-3-2-4-6-9/h2-6,10-11H,7-8H2,1H3,(H,15,17)(H,16,18)/t10-,11+/m0/s1
InChIKeyHPOZRNFHYXHELK-WDEREUQCSA-N
XLogP0.79
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 6-{2-[(4-chlorophenyl)amino]-2-oxoethyl}-5-oxothiomorpholine-3-carboxylate
CID 581637
thioacetic acid S-{(S)-6-[((S)-6-oxo-piperidine-2-carbonyl)-amino]-6-phenylcarbamoyl-hexyl}ester
CID 71506894
Thioacetic acid S-{(S)-6-[((R)-6-oxo-piperidine-2-carbonyl)-amino]-6-phenylcarbamoyl-hexyl}ester
CID 71534515
Pirfenidone-N-acetylcysteine adduct
CID 156012091
6-[(3,4-Dichloro-phenylcarbamoyl)-methyl]-5-oxo-thiomorpholine-3-carboxylic acid ethyl ester
CID 2936978
Dimethyl 3-(anilinocarbonyl)-1,3-thiazolane-2,4-dicarboxylate
CID 3609290
Dimethyl 3-[2-(4-phenylpiperazino)acetyl]-1,3-thiazolane-2,4-dicarboxylate
CID 4311186
(2R)-2-acetamido-3-[(4-fluorophenyl)carbamoylsulfanyl]propanoic acid
CID 53324468
2-{[2-(morpholin-4-yl)-2-oxoethyl]sulfanyl}-N-phenylacetamide
CID 535662
(2R)-2-acetamido-3-methylsulfanyl-N-phenylpropanamide
CID 145984141
N-(4-fluorophenyl)-2-(3-oxothiomorpholin-2-yl)acetamide
CID 3160694
(2R)-3-methylsulfanyl-N-phenyl-2-(propanoylamino)propanamide
CID 145990592

Frequently Asked Questions

What is the IUPAC name of methyl (3R,6R)-6-(2-anilino-2-oxoethyl)-5-oxothiomorpholine-3-carboxylate?
The IUPAC name of methyl (3R,6R)-6-(2-anilino-2-oxoethyl)-5-oxothiomorpholine-3-carboxylate (CID 7463464) is methyl (3R,6R)-6-(2-anilino-2-oxoethyl)-5-oxothiomorpholine-3-carboxylate.
What is the SMILES notation for methyl (3R,6R)-6-(2-anilino-2-oxoethyl)-5-oxothiomorpholine-3-carboxylate?
The canonical SMILES for methyl (3R,6R)-6-(2-anilino-2-oxoethyl)-5-oxothiomorpholine-3-carboxylate is COC(=O)[C@@H]1CS[C@H](CC(=O)Nc2ccccc2)C(=O)N1.
What is the InChIKey of methyl (3R,6R)-6-(2-anilino-2-oxoethyl)-5-oxothiomorpholine-3-carboxylate?
The InChIKey is HPOZRNFHYXHELK-WDEREUQCSA-N. The full InChI is InChI=1S/C14H16N2O4S/c1-20-14(19)10-8-21-11(13(18)16-10)7-12(17)15-9-5-3-2-4-6-9/h2-6,10-11H,7-8H2,1H3,(H,15,17)(H,16,18)/t10-,11+/m0/s1.
What are the key properties of methyl (3R,6R)-6-(2-anilino-2-oxoethyl)-5-oxothiomorpholine-3-carboxylate?
methyl (3R,6R)-6-(2-anilino-2-oxoethyl)-5-oxothiomorpholine-3-carboxylate has a molecular weight of 308.36 g/mol, XLogP of 0.79, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,6R)-6-(2-anilino-2-oxoethyl)-5-oxothiomorpholine-3-carboxylate is sourced from PubChem (CID 7463464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).