ethyl 4-[[2-[(2S,6S)-2,6-diethyl-3,5-dioxothiomorpholin-4-yl]acetyl]amino]benzoate

C19H24N2O5S — CID 7172834

IUPACethyl 4-[[2-[(2S,6S)-2,6-diethyl-3,5-dioxothiomorpholin-4-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CN2C(=O)[C@H](CC)S[C@@H](CC)C2=O)cc1
InChIInChI=1S/C19H24N2O5S/c1-4-14-17(23)21(18(24)15(5-2)27-14)11-16(22)20-13-9-7-12(8-10-13)19(25)26-6-3/h7-10,14-15H,4-6,11H2,1-3H3,(H,20,22)/t14-,15-/m0/s1
InChIKeyXBRHVHUXEUMBCH-GJZGRUSLSA-N
MW392.48 g/mol
LogP2.46
Rot. Bonds7

About ethyl 4-[[2-[(2S,6S)-2,6-diethyl-3,5-dioxothiomorpholin-4-yl]acetyl]amino]benzoate

ethyl 4-[[2-[(2S,6S)-2,6-diethyl-3,5-dioxothiomorpholin-4-yl]acetyl]amino]benzoate (PubChem CID 7172834) has the molecular formula C19H24N2O5S and a molecular weight of 392.48 g/mol. Its IUPAC name is ethyl 4-[[2-[(2S,6S)-2,6-diethyl-3,5-dioxothiomorpholin-4-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[(2S,6S)-2,6-diethyl-3,5-dioxothiomorpholin-4-yl]acetyl]amino]benzoate
PubChem CID7172834
Molecular FormulaC19H24N2O5S
Molecular Weight392.48 g/mol
Exact Mass392.14
IUPAC Nameethyl 4-[[2-[(2S,6S)-2,6-diethyl-3,5-dioxothiomorpholin-4-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CN2C(=O)[C@H](CC)S[C@@H](CC)C2=O)cc1
InChIInChI=1S/C19H24N2O5S/c1-4-14-17(23)21(18(24)15(5-2)27-14)11-16(22)20-13-9-7-12(8-10-13)19(25)26-6-3/h7-10,14-15H,4-6,11H2,1-3H3,(H,20,22)/t14-,15-/m0/s1
InChIKeyXBRHVHUXEUMBCH-GJZGRUSLSA-N
XLogP2.46
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 4-[[2-[(2S,6S)-2,6-diethyl-3,5-dioxothiomorpholin-4-yl]acetyl]amino]benzoate with MolForge

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Related Compounds

ethyl 4-[[2-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetyl]amino]benzoate
CID 17033565
2-[(2S,6S)-2,6-diethyl-3,5-dioxothiomorpholin-4-yl]-N-(4-ethoxyphenyl)acetamide
CID 2148307
2-[(2S,6S)-2,6-diethyl-3,5-dioxothiomorpholin-4-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 2148334
ethyl 4-[[2-[5-[2-(4-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
CID 18807677
ethyl 4-[[2-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetyl]amino]benzoate
CID 98090119
ethyl 4-[[2-[(1S,2R,6S,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetyl]amino]benzoate
CID 23198009
ethyl 4-[[2-(2,4-dioxo-1,3-thiazolidin-3-yl)acetyl]amino]benzoate
CID 1311845
2-(2,6-diethyl-3,5-dioxothiomorpholin-4-yl)-N-(3-methylphenyl)acetamide
CID 3398584
N-(1,3-benzodioxol-5-yl)-2-(2,6-diethyl-3,5-dioxothiomorpholin-4-yl)acetamide
CID 4160363
N-(1,3-benzodioxol-5-yl)-2-[(2R,6R)-2,6-diethyl-3,5-dioxothiomorpholin-4-yl]acetamide
CID 2148327
2-(2,6-dimethyl-3,5-dioxothiomorpholin-4-yl)-N-(4-methylphenyl)acetamide
CID 3272624
2-[(2R,6R)-2,6-diethyl-3,5-dioxothiomorpholin-4-yl]-N-(2-ethoxyphenyl)acetamide
CID 2148360

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[(2S,6S)-2,6-diethyl-3,5-dioxothiomorpholin-4-yl]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[(2S,6S)-2,6-diethyl-3,5-dioxothiomorpholin-4-yl]acetyl]amino]benzoate (CID 7172834) is ethyl 4-[[2-[(2S,6S)-2,6-diethyl-3,5-dioxothiomorpholin-4-yl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[(2S,6S)-2,6-diethyl-3,5-dioxothiomorpholin-4-yl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[(2S,6S)-2,6-diethyl-3,5-dioxothiomorpholin-4-yl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CN2C(=O)[C@H](CC)S[C@@H](CC)C2=O)cc1.
What is the InChIKey of ethyl 4-[[2-[(2S,6S)-2,6-diethyl-3,5-dioxothiomorpholin-4-yl]acetyl]amino]benzoate?
The InChIKey is XBRHVHUXEUMBCH-GJZGRUSLSA-N. The full InChI is InChI=1S/C19H24N2O5S/c1-4-14-17(23)21(18(24)15(5-2)27-14)11-16(22)20-13-9-7-12(8-10-13)19(25)26-6-3/h7-10,14-15H,4-6,11H2,1-3H3,(H,20,22)/t14-,15-/m0/s1.
What are the key properties of ethyl 4-[[2-[(2S,6S)-2,6-diethyl-3,5-dioxothiomorpholin-4-yl]acetyl]amino]benzoate?
ethyl 4-[[2-[(2S,6S)-2,6-diethyl-3,5-dioxothiomorpholin-4-yl]acetyl]amino]benzoate has a molecular weight of 392.48 g/mol, XLogP of 2.46, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[(2S,6S)-2,6-diethyl-3,5-dioxothiomorpholin-4-yl]acetyl]amino]benzoate is sourced from PubChem (CID 7172834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).