methyl 2-[2-(4-methoxycarbonylanilino)-2-oxoethyl]sulfanyl-4-oxo-1H-quinoline-3-carboxylate

C21H18N2O6S — CID 20937709

IUPACmethyl 2-[2-(4-methoxycarbonylanilino)-2-oxoethyl]sulfanyl-4-oxo-1H-quinoline-3-carboxylate
SMILESCOC(=O)c1ccc(NC(=O)CSc2[nH]c3ccccc3c(=O)c2C(=O)OC)cc1
InChIInChI=1S/C21H18N2O6S/c1-28-20(26)12-7-9-13(10-8-12)22-16(24)11-30-19-17(21(27)29-2)18(25)14-5-3-4-6-15(14)23-19/h3-10H,11H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyLYDLVGJQCQRHEY-UHFFFAOYSA-N
MW426.45 g/mol
LogP2.83
Rot. Bonds6

About methyl 2-[2-(4-methoxycarbonylanilino)-2-oxoethyl]sulfanyl-4-oxo-1H-quinoline-3-carboxylate

methyl 2-[2-(4-methoxycarbonylanilino)-2-oxoethyl]sulfanyl-4-oxo-1H-quinoline-3-carboxylate (PubChem CID 20937709) has the molecular formula C21H18N2O6S and a molecular weight of 426.45 g/mol. Its IUPAC name is methyl 2-[2-(4-methoxycarbonylanilino)-2-oxoethyl]sulfanyl-4-oxo-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-(4-methoxycarbonylanilino)-2-oxoethyl]sulfanyl-4-oxo-1H-quinoline-3-carboxylate
PubChem CID20937709
Molecular FormulaC21H18N2O6S
Molecular Weight426.45 g/mol
Exact Mass426.09
IUPAC Namemethyl 2-[2-(4-methoxycarbonylanilino)-2-oxoethyl]sulfanyl-4-oxo-1H-quinoline-3-carboxylate
SMILESCOC(=O)c1ccc(NC(=O)CSc2[nH]c3ccccc3c(=O)c2C(=O)OC)cc1
InChIInChI=1S/C21H18N2O6S/c1-28-20(26)12-7-9-13(10-8-12)22-16(24)11-30-19-17(21(27)29-2)18(25)14-5-3-4-6-15(14)23-19/h3-10H,11H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyLYDLVGJQCQRHEY-UHFFFAOYSA-N
XLogP2.83
TPSA114.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 2-[2-(4-methoxycarbonylanilino)-2-oxoethyl]sulfanyl-4-oxo-1H-quinoline-3-carboxylate with MolForge

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Related Compounds

methyl 2-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-oxo-1H-quinoline-3-carboxylate
CID 20937761
methyl 2-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-4-oxo-1H-quinoline-3-carboxylate
CID 20937691
methyl 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-6-methyl-4-oxo-1H-quinoline-3-carboxylate
CID 20937742
methyl 2-benzylsulfanyl-4-oxo-1H-quinoline-3-carboxylate
CID 20937719
methyl 4-[[2-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]acetyl]amino]benzoate
CID 30484244
methyl 4-[(2-phenylsulfanylacetyl)amino]benzoate
CID 807677
methyl 4-[[2-[[3-(2-methylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 16816453
[2-(4-methoxycarbonylanilino)-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate
CID 7761895
methyl 7-chloro-2-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-oxo-1H-quinoline-3-carboxylate
CID 20937642
methyl 4-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]benzoate
CID 705274
dimethyl 5-[[2-[(4-sulfanylidene-1H-quinazolin-2-yl)sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate
CID 4846824
methyl 2-(methoxycarbonylamino)-4-oxo-1H-quinoline-3-carboxylate
CID 11323355

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(4-methoxycarbonylanilino)-2-oxoethyl]sulfanyl-4-oxo-1H-quinoline-3-carboxylate?
The IUPAC name of methyl 2-[2-(4-methoxycarbonylanilino)-2-oxoethyl]sulfanyl-4-oxo-1H-quinoline-3-carboxylate (CID 20937709) is methyl 2-[2-(4-methoxycarbonylanilino)-2-oxoethyl]sulfanyl-4-oxo-1H-quinoline-3-carboxylate.
What is the SMILES notation for methyl 2-[2-(4-methoxycarbonylanilino)-2-oxoethyl]sulfanyl-4-oxo-1H-quinoline-3-carboxylate?
The canonical SMILES for methyl 2-[2-(4-methoxycarbonylanilino)-2-oxoethyl]sulfanyl-4-oxo-1H-quinoline-3-carboxylate is COC(=O)c1ccc(NC(=O)CSc2[nH]c3ccccc3c(=O)c2C(=O)OC)cc1.
What is the InChIKey of methyl 2-[2-(4-methoxycarbonylanilino)-2-oxoethyl]sulfanyl-4-oxo-1H-quinoline-3-carboxylate?
The InChIKey is LYDLVGJQCQRHEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O6S/c1-28-20(26)12-7-9-13(10-8-12)22-16(24)11-30-19-17(21(27)29-2)18(25)14-5-3-4-6-15(14)23-19/h3-10H,11H2,1-2H3,(H,22,24)(H,23,25).
What are the key properties of methyl 2-[2-(4-methoxycarbonylanilino)-2-oxoethyl]sulfanyl-4-oxo-1H-quinoline-3-carboxylate?
methyl 2-[2-(4-methoxycarbonylanilino)-2-oxoethyl]sulfanyl-4-oxo-1H-quinoline-3-carboxylate has a molecular weight of 426.45 g/mol, XLogP of 2.83, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(4-methoxycarbonylanilino)-2-oxoethyl]sulfanyl-4-oxo-1H-quinoline-3-carboxylate is sourced from PubChem (CID 20937709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).