[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate

C21H22N2O5S — CID 8868077

IUPAC[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate
SMILESCc1ccc(SCCNC(=O)COC(=O)C[C@@H]2Oc3ccccc3NC2=O)cc1
InChIInChI=1S/C21H22N2O5S/c1-14-6-8-15(9-7-14)29-11-10-22-19(24)13-27-20(25)12-18-21(26)23-16-4-2-3-5-17(16)28-18/h2-9,18H,10-13H2,1H3,(H,22,24)(H,23,26)/t18-/m0/s1
InChIKeyMVMURLYDARKNSV-SFHVURJKSA-N
MW414.48 g/mol
LogP2.54
Rot. Bonds8

About [2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate

[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate (PubChem CID 8868077) has the molecular formula C21H22N2O5S and a molecular weight of 414.48 g/mol. Its IUPAC name is [2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate.

Molecular Properties

Compound Name[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate
PubChem CID8868077
Molecular FormulaC21H22N2O5S
Molecular Weight414.48 g/mol
Exact Mass414.12
IUPAC Name[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate
SMILESCc1ccc(SCCNC(=O)COC(=O)C[C@@H]2Oc3ccccc3NC2=O)cc1
InChIInChI=1S/C21H22N2O5S/c1-14-6-8-15(9-7-14)29-11-10-22-19(24)13-27-20(25)12-18-21(26)23-16-4-2-3-5-17(16)28-18/h2-9,18H,10-13H2,1H3,(H,22,24)(H,23,26)/t18-/m0/s1
InChIKeyMVMURLYDARKNSV-SFHVURJKSA-N
XLogP2.54
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate
CID 8867936
[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-phenylsulfanylacetate
CID 7630193
[2-(2,4-dimethylphenyl)-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate
CID 40712460
2-(2,6-dimethylphenoxy)ethyl 2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetate
CID 42918596
N-[2-(4-methylsulfanylphenyl)ethyl]-2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetamide
CID 20881665
2-[2-(2-ethoxy-2-oxoethyl)phenyl]ethyl 2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetate
CID 166216656
[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetate
CID 42918585
N-[2-(4-methylphenyl)sulfanylethyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 40791284
[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate
CID 8538927
[2-[[(1R)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate
CID 8539060
[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate
CID 9309408
[(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate
CID 9309405

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate?
The IUPAC name of [2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate (CID 8868077) is [2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate.
What is the SMILES notation for [2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate?
The canonical SMILES for [2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate is Cc1ccc(SCCNC(=O)COC(=O)C[C@@H]2Oc3ccccc3NC2=O)cc1.
What is the InChIKey of [2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate?
The InChIKey is MVMURLYDARKNSV-SFHVURJKSA-N. The full InChI is InChI=1S/C21H22N2O5S/c1-14-6-8-15(9-7-14)29-11-10-22-19(24)13-27-20(25)12-18-21(26)23-16-4-2-3-5-17(16)28-18/h2-9,18H,10-13H2,1H3,(H,22,24)(H,23,26)/t18-/m0/s1.
What are the key properties of [2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate?
[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate has a molecular weight of 414.48 g/mol, XLogP of 2.54, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate is sourced from PubChem (CID 8868077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).