(3S,6S)-6-[2-(4-methoxyanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid

C14H16N2O5S — CID 41002234

IUPAC(3S,6S)-6-[2-(4-methoxyanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid
SMILESCOc1ccc(NC(=O)C[C@@H]2SC[C@H](C(=O)O)NC2=O)cc1
InChIInChI=1S/C14H16N2O5S/c1-21-9-4-2-8(3-5-9)15-12(17)6-11-13(18)16-10(7-22-11)14(19)20/h2-5,10-11H,6-7H2,1H3,(H,15,17)(H,16,18)(H,19,20)/t10-,11+/m1/s1
InChIKeyDQZWVUNXBSDSTJ-MNOVXSKESA-N
MW324.36 g/mol
LogP0.71
Rot. Bonds5

About (3S,6S)-6-[2-(4-methoxyanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid

(3S,6S)-6-[2-(4-methoxyanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid (PubChem CID 41002234) has the molecular formula C14H16N2O5S and a molecular weight of 324.36 g/mol. Its IUPAC name is (3S,6S)-6-[2-(4-methoxyanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,6S)-6-[2-(4-methoxyanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid
PubChem CID41002234
Molecular FormulaC14H16N2O5S
Molecular Weight324.36 g/mol
Exact Mass324.08
IUPAC Name(3S,6S)-6-[2-(4-methoxyanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid
SMILESCOc1ccc(NC(=O)C[C@@H]2SC[C@H](C(=O)O)NC2=O)cc1
InChIInChI=1S/C14H16N2O5S/c1-21-9-4-2-8(3-5-9)15-12(17)6-11-13(18)16-10(7-22-11)14(19)20/h2-5,10-11H,6-7H2,1H3,(H,15,17)(H,16,18)(H,19,20)/t10-,11+/m1/s1
InChIKeyDQZWVUNXBSDSTJ-MNOVXSKESA-N
XLogP0.71
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

6-[2-(4-chloroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid
CID 17190497
5-oxo-6-[2-oxo-2-(4-propan-2-ylanilino)ethyl]thiomorpholine-3-carboxylic acid
CID 17190499
(3S,6S)-6-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid
CID 29101880
6-[2-(4-nitroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid
CID 17198316
(3R,6S)-6-[(4-methoxyphenyl)methyl]-5-oxothiomorpholine-3-carboxylic acid
CID 95002119
ethyl (3R,6R)-6-[2-(4-acetamidoanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate
CID 41475275
ethyl (3S,6S)-6-[2-(4-fluoroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate
CID 40557757
ethyl (3R,6R)-6-[2-(4-fluoroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate
CID 40557721
ethyl 6-[2-(3-methoxyanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate
CID 16584929
ethyl (3R,6S)-6-[2-(4-ethoxycarbonylanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate
CID 41281827
(3R,6S)-6-[2-(2-ethoxyanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid
CID 29101775
(3S,6R)-6-[2-(2,4-dichloroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid
CID 29101898

Frequently Asked Questions

What is the IUPAC name of (3S,6S)-6-[2-(4-methoxyanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid?
The IUPAC name of (3S,6S)-6-[2-(4-methoxyanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid (CID 41002234) is (3S,6S)-6-[2-(4-methoxyanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid.
What is the SMILES notation for (3S,6S)-6-[2-(4-methoxyanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid?
The canonical SMILES for (3S,6S)-6-[2-(4-methoxyanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid is COc1ccc(NC(=O)C[C@@H]2SC[C@H](C(=O)O)NC2=O)cc1.
What is the InChIKey of (3S,6S)-6-[2-(4-methoxyanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid?
The InChIKey is DQZWVUNXBSDSTJ-MNOVXSKESA-N. The full InChI is InChI=1S/C14H16N2O5S/c1-21-9-4-2-8(3-5-9)15-12(17)6-11-13(18)16-10(7-22-11)14(19)20/h2-5,10-11H,6-7H2,1H3,(H,15,17)(H,16,18)(H,19,20)/t10-,11+/m1/s1.
What are the key properties of (3S,6S)-6-[2-(4-methoxyanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid?
(3S,6S)-6-[2-(4-methoxyanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid has a molecular weight of 324.36 g/mol, XLogP of 0.71, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-6-[2-(4-methoxyanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid is sourced from PubChem (CID 41002234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).