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[2-(4-methoxycarbonylanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate

C17H16N2O5S — CID 8765544

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC[2-(4-methoxycarbonylanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
SMILESCOC(=O)c1ccc(NC(=O)COC(=O)c2cccnc2SC)cc1
InChIInChI=1S/C17H16N2O5S/c1-23-16(21)11-5-7-12(8-6-11)19-14(20)10-24-17(22)13-4-3-9-18-15(13)25-2/h3-9H,10H2,1-2H3,(H,19,20)
InChIKeyCOMTUMSDGIWQOH-UHFFFAOYSA-N
MW360.39 g/mol
LogP2.39
Rot. Bonds6

About [2-(4-methoxycarbonylanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate

[2-(4-methoxycarbonylanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate (PubChem CID 8765544) has the molecular formula C17H16N2O5S and a molecular weight of 360.39 g/mol. Its IUPAC name is [2-(4-methoxycarbonylanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(4-methoxycarbonylanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
PubChem CID8765544
Molecular FormulaC17H16N2O5S
Molecular Weight360.39 g/mol
Exact Mass360.08
IUPAC Name[2-(4-methoxycarbonylanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
SMILESCOC(=O)c1ccc(NC(=O)COC(=O)c2cccnc2SC)cc1
InChIInChI=1S/C17H16N2O5S/c1-23-16(21)11-5-7-12(8-6-11)19-14(20)10-24-17(22)13-4-3-9-18-15(13)25-2/h3-9H,10H2,1-2H3,(H,19,20)
InChIKeyCOMTUMSDGIWQOH-UHFFFAOYSA-N
XLogP2.39
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxycarbonylanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate?
The IUPAC name of [2-(4-methoxycarbonylanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate (CID 8765544) is [2-(4-methoxycarbonylanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate.
What is the SMILES notation for [2-(4-methoxycarbonylanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate?
The canonical SMILES for [2-(4-methoxycarbonylanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate is COC(=O)c1ccc(NC(=O)COC(=O)c2cccnc2SC)cc1.
What is the InChIKey of [2-(4-methoxycarbonylanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate?
The InChIKey is COMTUMSDGIWQOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O5S/c1-23-16(21)11-5-7-12(8-6-11)19-14(20)10-24-17(22)13-4-3-9-18-15(13)25-2/h3-9H,10H2,1-2H3,(H,19,20).
What are the key properties of [2-(4-methoxycarbonylanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate?
[2-(4-methoxycarbonylanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate has a molecular weight of 360.39 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxycarbonylanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate is sourced from PubChem (CID 8765544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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