[2-oxo-2-(3-phenylsulfanylpropanoylamino)ethyl] 2-oxo-1H-quinoline-4-carboxylate

C21H18N2O5S — CID 18775355

IUPAC[2-oxo-2-(3-phenylsulfanylpropanoylamino)ethyl] 2-oxo-1H-quinoline-4-carboxylate
SMILESO=C(CCSc1ccccc1)NC(=O)COC(=O)c1cc(=O)[nH]c2ccccc12
InChIInChI=1S/C21H18N2O5S/c24-18(10-11-29-14-6-2-1-3-7-14)23-20(26)13-28-21(27)16-12-19(25)22-17-9-5-4-8-15(16)17/h1-9,12H,10-11,13H2,(H,22,25)(H,23,24,26)
InChIKeyIQPVSFWCYKNVPM-UHFFFAOYSA-N
MW410.45 g/mol
LogP2.51
Rot. Bonds7

About [2-oxo-2-(3-phenylsulfanylpropanoylamino)ethyl] 2-oxo-1H-quinoline-4-carboxylate

[2-oxo-2-(3-phenylsulfanylpropanoylamino)ethyl] 2-oxo-1H-quinoline-4-carboxylate (PubChem CID 18775355) has the molecular formula C21H18N2O5S and a molecular weight of 410.45 g/mol. Its IUPAC name is [2-oxo-2-(3-phenylsulfanylpropanoylamino)ethyl] 2-oxo-1H-quinoline-4-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(3-phenylsulfanylpropanoylamino)ethyl] 2-oxo-1H-quinoline-4-carboxylate
PubChem CID18775355
Molecular FormulaC21H18N2O5S
Molecular Weight410.45 g/mol
Exact Mass410.09
IUPAC Name[2-oxo-2-(3-phenylsulfanylpropanoylamino)ethyl] 2-oxo-1H-quinoline-4-carboxylate
SMILESO=C(CCSc1ccccc1)NC(=O)COC(=O)c1cc(=O)[nH]c2ccccc12
InChIInChI=1S/C21H18N2O5S/c24-18(10-11-29-14-6-2-1-3-7-14)23-20(26)13-28-21(27)16-12-19(25)22-17-9-5-4-8-15(16)17/h1-9,12H,10-11,13H2,(H,22,25)(H,23,24,26)
InChIKeyIQPVSFWCYKNVPM-UHFFFAOYSA-N
XLogP2.51
TPSA105.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-oxo-2-(3-phenylsulfanylpropanoylamino)ethyl] 2-oxo-1H-quinoline-4-carboxylate with MolForge

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Related Compounds

phenacyl 2-oxo-1H-quinoline-4-carboxylate
CID 684408
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate
CID 2573453
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-oxo-1H-quinoline-4-carboxylate
CID 2573652
[2-oxo-2-(pentylamino)ethyl] 2-oxo-1H-quinoline-4-carboxylate
CID 9346342
[2-(3-methylbutylamino)-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate
CID 2573495
[2-(4-methoxyanilino)-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate
CID 2573596
[2-(4-methoxycarbonylanilino)-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate
CID 7761895
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-oxo-1H-quinoline-4-carboxylate
CID 2413178
[2-(4-ethoxycarbonylanilino)-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate
CID 2489819
[2-(2,5-difluoroanilino)-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate
CID 2573437
[2-(2,5-dimethylanilino)-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate
CID 2573641
[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate
CID 9346196

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-phenylsulfanylpropanoylamino)ethyl] 2-oxo-1H-quinoline-4-carboxylate?
The IUPAC name of [2-oxo-2-(3-phenylsulfanylpropanoylamino)ethyl] 2-oxo-1H-quinoline-4-carboxylate (CID 18775355) is [2-oxo-2-(3-phenylsulfanylpropanoylamino)ethyl] 2-oxo-1H-quinoline-4-carboxylate.
What is the SMILES notation for [2-oxo-2-(3-phenylsulfanylpropanoylamino)ethyl] 2-oxo-1H-quinoline-4-carboxylate?
The canonical SMILES for [2-oxo-2-(3-phenylsulfanylpropanoylamino)ethyl] 2-oxo-1H-quinoline-4-carboxylate is O=C(CCSc1ccccc1)NC(=O)COC(=O)c1cc(=O)[nH]c2ccccc12.
What is the InChIKey of [2-oxo-2-(3-phenylsulfanylpropanoylamino)ethyl] 2-oxo-1H-quinoline-4-carboxylate?
The InChIKey is IQPVSFWCYKNVPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O5S/c24-18(10-11-29-14-6-2-1-3-7-14)23-20(26)13-28-21(27)16-12-19(25)22-17-9-5-4-8-15(16)17/h1-9,12H,10-11,13H2,(H,22,25)(H,23,24,26).
What are the key properties of [2-oxo-2-(3-phenylsulfanylpropanoylamino)ethyl] 2-oxo-1H-quinoline-4-carboxylate?
[2-oxo-2-(3-phenylsulfanylpropanoylamino)ethyl] 2-oxo-1H-quinoline-4-carboxylate has a molecular weight of 410.45 g/mol, XLogP of 2.51, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3-phenylsulfanylpropanoylamino)ethyl] 2-oxo-1H-quinoline-4-carboxylate is sourced from PubChem (CID 18775355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).