[2-(4-methoxyanilino)-2-oxoethyl] 6,6-dimethyl-5-oxothiomorpholine-3-carboxylate

C16H20N2O5S — CID 42935999

IUPAC[2-(4-methoxyanilino)-2-oxoethyl] 6,6-dimethyl-5-oxothiomorpholine-3-carboxylate
SMILESCOc1ccc(NC(=O)COC(=O)C2CSC(C)(C)C(=O)N2)cc1
InChIInChI=1S/C16H20N2O5S/c1-16(2)15(21)18-12(9-24-16)14(20)23-8-13(19)17-10-4-6-11(22-3)7-5-10/h4-7,12H,8-9H2,1-3H3,(H,17,19)(H,18,21)
InChIKeyLZRNVPIJWWZINT-UHFFFAOYSA-N
MW352.41 g/mol
LogP1.19
Rot. Bonds5

About [2-(4-methoxyanilino)-2-oxoethyl] 6,6-dimethyl-5-oxothiomorpholine-3-carboxylate

[2-(4-methoxyanilino)-2-oxoethyl] 6,6-dimethyl-5-oxothiomorpholine-3-carboxylate (PubChem CID 42935999) has the molecular formula C16H20N2O5S and a molecular weight of 352.41 g/mol. Its IUPAC name is [2-(4-methoxyanilino)-2-oxoethyl] 6,6-dimethyl-5-oxothiomorpholine-3-carboxylate.

Molecular Properties

Compound Name[2-(4-methoxyanilino)-2-oxoethyl] 6,6-dimethyl-5-oxothiomorpholine-3-carboxylate
PubChem CID42935999
Molecular FormulaC16H20N2O5S
Molecular Weight352.41 g/mol
Exact Mass352.11
IUPAC Name[2-(4-methoxyanilino)-2-oxoethyl] 6,6-dimethyl-5-oxothiomorpholine-3-carboxylate
SMILESCOc1ccc(NC(=O)COC(=O)C2CSC(C)(C)C(=O)N2)cc1
InChIInChI=1S/C16H20N2O5S/c1-16(2)15(21)18-12(9-24-16)14(20)23-8-13(19)17-10-4-6-11(22-3)7-5-10/h4-7,12H,8-9H2,1-3H3,(H,17,19)(H,18,21)
InChIKeyLZRNVPIJWWZINT-UHFFFAOYSA-N
XLogP1.19
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-(4-methoxyanilino)-2-oxoethyl] 6,6-dimethyl-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

[2-(4-methoxyanilino)-2-oxoethyl] (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7823179
[2-(4-methoxyanilino)-2-oxoethyl] propanoate
CID 7851370
[2-(4-methoxyanilino)-2-oxoethyl] 2-[(4R)-4-(4-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 92786512
[2-(4-methoxyanilino)-2-oxoethyl] 2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 2513782
[2-(4-methoxyanilino)-2-oxoethyl] (1R,2R,3S,4S)-3-benzoylbicyclo[2.2.1]heptane-2-carboxylate
CID 11936228
[2-(4-methoxyanilino)-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7300483
[2-(4-methoxyanilino)-2-oxoethyl] (3R)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 1084072
[2-(4-methoxyanilino)-2-oxoethyl] 2-[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7955933
[2-(4-methylanilino)-2-oxoethyl] 1,2-bis(4-methoxyphenyl)-6-oxopiperidine-3-carboxylate
CID 4969539
[2-(4-methylanilino)-2-oxoethyl] (2S,3R)-1,2-bis(4-methoxyphenyl)-6-oxopiperidine-3-carboxylate
CID 40785983
2-cyclopropyl-N-(4-methoxyphenyl)acetamide
CID 3008382
(3S,6S)-6-[2-(4-methoxyanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid
CID 41002234

Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxyanilino)-2-oxoethyl] 6,6-dimethyl-5-oxothiomorpholine-3-carboxylate?
The IUPAC name of [2-(4-methoxyanilino)-2-oxoethyl] 6,6-dimethyl-5-oxothiomorpholine-3-carboxylate (CID 42935999) is [2-(4-methoxyanilino)-2-oxoethyl] 6,6-dimethyl-5-oxothiomorpholine-3-carboxylate.
What is the SMILES notation for [2-(4-methoxyanilino)-2-oxoethyl] 6,6-dimethyl-5-oxothiomorpholine-3-carboxylate?
The canonical SMILES for [2-(4-methoxyanilino)-2-oxoethyl] 6,6-dimethyl-5-oxothiomorpholine-3-carboxylate is COc1ccc(NC(=O)COC(=O)C2CSC(C)(C)C(=O)N2)cc1.
What is the InChIKey of [2-(4-methoxyanilino)-2-oxoethyl] 6,6-dimethyl-5-oxothiomorpholine-3-carboxylate?
The InChIKey is LZRNVPIJWWZINT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O5S/c1-16(2)15(21)18-12(9-24-16)14(20)23-8-13(19)17-10-4-6-11(22-3)7-5-10/h4-7,12H,8-9H2,1-3H3,(H,17,19)(H,18,21).
What are the key properties of [2-(4-methoxyanilino)-2-oxoethyl] 6,6-dimethyl-5-oxothiomorpholine-3-carboxylate?
[2-(4-methoxyanilino)-2-oxoethyl] 6,6-dimethyl-5-oxothiomorpholine-3-carboxylate has a molecular weight of 352.41 g/mol, XLogP of 1.19, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxyanilino)-2-oxoethyl] 6,6-dimethyl-5-oxothiomorpholine-3-carboxylate is sourced from PubChem (CID 42935999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).