(3R,6S)-6-[2-(2-ethoxyanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid

C15H18N2O5S — CID 29101775

IUPAC(3R,6S)-6-[2-(2-ethoxyanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid
SMILESCCOc1ccccc1NC(=O)C[C@@H]1SC[C@@H](C(=O)O)NC1=O
InChIInChI=1S/C15H18N2O5S/c1-2-22-11-6-4-3-5-9(11)16-13(18)7-12-14(19)17-10(8-23-12)15(20)21/h3-6,10,12H,2,7-8H2,1H3,(H,16,18)(H,17,19)(H,20,21)/t10-,12-/m0/s1
InChIKeyJPJIJWLRSKPCFG-JQWIXIFHSA-N
MW338.39 g/mol
LogP1.10
Rot. Bonds6

About (3R,6S)-6-[2-(2-ethoxyanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid

(3R,6S)-6-[2-(2-ethoxyanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid (PubChem CID 29101775) has the molecular formula C15H18N2O5S and a molecular weight of 338.39 g/mol. Its IUPAC name is (3R,6S)-6-[2-(2-ethoxyanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,6S)-6-[2-(2-ethoxyanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid
PubChem CID29101775
Molecular FormulaC15H18N2O5S
Molecular Weight338.39 g/mol
Exact Mass338.09
IUPAC Name(3R,6S)-6-[2-(2-ethoxyanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid
SMILESCCOc1ccccc1NC(=O)C[C@@H]1SC[C@@H](C(=O)O)NC1=O
InChIInChI=1S/C15H18N2O5S/c1-2-22-11-6-4-3-5-9(11)16-13(18)7-12-14(19)17-10(8-23-12)15(20)21/h3-6,10,12H,2,7-8H2,1H3,(H,16,18)(H,17,19)(H,20,21)/t10-,12-/m0/s1
InChIKeyJPJIJWLRSKPCFG-JQWIXIFHSA-N
XLogP1.10
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (3S,6S)-6-[2-(2-methoxyanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate
CID 41475391
(3S,6S)-6-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid
CID 29101880
ethyl (3R,6S)-5-oxo-6-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]thiomorpholine-3-carboxylate
CID 41475418
(3S,6R)-6-[2-(2,4-dichloroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid
CID 29101898
N-(2-ethoxyphenyl)-2-[(5R)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetamide
CID 93020279
ethyl (3S,6S)-6-[2-(2-nitroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate
CID 41475439
6-[2-(4-chloroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid
CID 17190497
3-(3,5-dioxopyrazolidin-4-yl)-N-(2-ethoxyphenyl)propanamide
CID 110703759
(3R,6S)-6-[2-(4-methyl-2-nitroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid
CID 7858448
(3R,6R)-6-[2-(4-methyl-2-nitroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid
CID 7858446
ethyl (3R,6R)-6-[2-(4-fluoroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate
CID 40557721
2-[(2S,4aS,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-(2-ethoxyphenyl)acetamide
CID 6586982

Frequently Asked Questions

What is the IUPAC name of (3R,6S)-6-[2-(2-ethoxyanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid?
The IUPAC name of (3R,6S)-6-[2-(2-ethoxyanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid (CID 29101775) is (3R,6S)-6-[2-(2-ethoxyanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid.
What is the SMILES notation for (3R,6S)-6-[2-(2-ethoxyanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid?
The canonical SMILES for (3R,6S)-6-[2-(2-ethoxyanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid is CCOc1ccccc1NC(=O)C[C@@H]1SC[C@@H](C(=O)O)NC1=O.
What is the InChIKey of (3R,6S)-6-[2-(2-ethoxyanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid?
The InChIKey is JPJIJWLRSKPCFG-JQWIXIFHSA-N. The full InChI is InChI=1S/C15H18N2O5S/c1-2-22-11-6-4-3-5-9(11)16-13(18)7-12-14(19)17-10(8-23-12)15(20)21/h3-6,10,12H,2,7-8H2,1H3,(H,16,18)(H,17,19)(H,20,21)/t10-,12-/m0/s1.
What are the key properties of (3R,6S)-6-[2-(2-ethoxyanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid?
(3R,6S)-6-[2-(2-ethoxyanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid has a molecular weight of 338.39 g/mol, XLogP of 1.10, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-6-[2-(2-ethoxyanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid is sourced from PubChem (CID 29101775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).