ethyl (3S,6R)-6-[2-(3-methylanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate

C16H20N2O4S — CID 41281835

IUPACethyl (3S,6R)-6-[2-(3-methylanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate
SMILESCCOC(=O)[C@H]1CS[C@H](CC(=O)Nc2cccc(C)c2)C(=O)N1
InChIInChI=1S/C16H20N2O4S/c1-3-22-16(21)12-9-23-13(15(20)18-12)8-14(19)17-11-6-4-5-10(2)7-11/h4-7,12-13H,3,8-9H2,1-2H3,(H,17,19)(H,18,20)/t12-,13-/m1/s1
InChIKeyLWMXTIZSETVGKU-CHWSQXEVSA-N
MW336.41 g/mol
LogP1.49
Rot. Bonds5

About ethyl (3S,6R)-6-[2-(3-methylanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate

ethyl (3S,6R)-6-[2-(3-methylanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate (PubChem CID 41281835) has the molecular formula C16H20N2O4S and a molecular weight of 336.41 g/mol. Its IUPAC name is ethyl (3S,6R)-6-[2-(3-methylanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S,6R)-6-[2-(3-methylanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate
PubChem CID41281835
Molecular FormulaC16H20N2O4S
Molecular Weight336.41 g/mol
Exact Mass336.11
IUPAC Nameethyl (3S,6R)-6-[2-(3-methylanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate
SMILESCCOC(=O)[C@H]1CS[C@H](CC(=O)Nc2cccc(C)c2)C(=O)N1
InChIInChI=1S/C16H20N2O4S/c1-3-22-16(21)12-9-23-13(15(20)18-12)8-14(19)17-11-6-4-5-10(2)7-11/h4-7,12-13H,3,8-9H2,1-2H3,(H,17,19)(H,18,20)/t12-,13-/m1/s1
InChIKeyLWMXTIZSETVGKU-CHWSQXEVSA-N
XLogP1.49
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl (3S,6R)-6-[2-(3-methylanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate 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

ethyl (3S,6S)-6-[2-(3-chloroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate
CID 41281841
ethyl 6-[2-(3-methoxyanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate
CID 16584929
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 (3R,6S)-6-[2-(3,5-dichloroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate
CID 41287011
ethyl (3R,6S)-6-[2-(4-ethoxycarbonylanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate
CID 41281827
ethyl (3S,6R)-6-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate
CID 41286986
ethyl (3S,6R)-6-[2-(4-nitroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate
CID 41281831
ethyl (3S,6S)-6-[2-(2-methoxyanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate
CID 41475391
ethyl (3R,6S)-5-oxo-6-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]thiomorpholine-3-carboxylate
CID 41475418
ethyl 6-[2-(2,5-dichloroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate
CID 17190509

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,6R)-6-[2-(3-methylanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate?
The IUPAC name of ethyl (3S,6R)-6-[2-(3-methylanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate (CID 41281835) is ethyl (3S,6R)-6-[2-(3-methylanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate.
What is the SMILES notation for ethyl (3S,6R)-6-[2-(3-methylanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate?
The canonical SMILES for ethyl (3S,6R)-6-[2-(3-methylanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate is CCOC(=O)[C@H]1CS[C@H](CC(=O)Nc2cccc(C)c2)C(=O)N1.
What is the InChIKey of ethyl (3S,6R)-6-[2-(3-methylanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate?
The InChIKey is LWMXTIZSETVGKU-CHWSQXEVSA-N. The full InChI is InChI=1S/C16H20N2O4S/c1-3-22-16(21)12-9-23-13(15(20)18-12)8-14(19)17-11-6-4-5-10(2)7-11/h4-7,12-13H,3,8-9H2,1-2H3,(H,17,19)(H,18,20)/t12-,13-/m1/s1.
What are the key properties of ethyl (3S,6R)-6-[2-(3-methylanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate?
ethyl (3S,6R)-6-[2-(3-methylanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate has a molecular weight of 336.41 g/mol, XLogP of 1.49, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,6R)-6-[2-(3-methylanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate is sourced from PubChem (CID 41281835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).