4-hydroxy-1-methyl-6-methylsulfanyl-N-(2-methylsulfanylethyl)-2-oxo-N-phenylquinoline-3-carboxamide

C21H22N2O3S2 — CID 54737143

IUPAC4-hydroxy-1-methyl-6-methylsulfanyl-N-(2-methylsulfanylethyl)-2-oxo-N-phenylquinoline-3-carboxamide
SMILESCSCCN(C(=O)c1c(O)c2cc(SC)ccc2n(C)c1=O)c1ccccc1
InChIInChI=1S/C21H22N2O3S2/c1-22-17-10-9-15(28-3)13-16(17)19(24)18(20(22)25)21(26)23(11-12-27-2)14-7-5-4-6-8-14/h4-10,13,24H,11-12H2,1-3H3
InChIKeyXUQNKLNDKSWEBW-UHFFFAOYSA-N
MW414.55 g/mol
LogP3.98
Rot. Bonds6

About 4-hydroxy-1-methyl-6-methylsulfanyl-N-(2-methylsulfanylethyl)-2-oxo-N-phenylquinoline-3-carboxamide

4-hydroxy-1-methyl-6-methylsulfanyl-N-(2-methylsulfanylethyl)-2-oxo-N-phenylquinoline-3-carboxamide (PubChem CID 54737143) has the molecular formula C21H22N2O3S2 and a molecular weight of 414.55 g/mol. Its IUPAC name is 4-hydroxy-1-methyl-6-methylsulfanyl-N-(2-methylsulfanylethyl)-2-oxo-N-phenylquinoline-3-carboxamide.

Molecular Properties

Compound Name4-hydroxy-1-methyl-6-methylsulfanyl-N-(2-methylsulfanylethyl)-2-oxo-N-phenylquinoline-3-carboxamide
PubChem CID54737143
Molecular FormulaC21H22N2O3S2
Molecular Weight414.55 g/mol
Exact Mass414.11
IUPAC Name4-hydroxy-1-methyl-6-methylsulfanyl-N-(2-methylsulfanylethyl)-2-oxo-N-phenylquinoline-3-carboxamide
SMILESCSCCN(C(=O)c1c(O)c2cc(SC)ccc2n(C)c1=O)c1ccccc1
InChIInChI=1S/C21H22N2O3S2/c1-22-17-10-9-15(28-3)13-16(17)19(24)18(20(22)25)21(26)23(11-12-27-2)14-7-5-4-6-8-14/h4-10,13,24H,11-12H2,1-3H3
InChIKeyXUQNKLNDKSWEBW-UHFFFAOYSA-N
XLogP3.98
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Roquinimex
CID 54676478
N-benzyl-1-butyl-2-hydroxy-4-oxoquinoline-3-carboxamide
CID 54687815
3-(cyclohexylsulfinyl)-4-hydroxy-1-methyl-2(1H)-quinolinone
CID 54694332
N-benzyl-1-ethyl-4-hydroxy-2-oxo-1,2-dihydroquinoline-3-carboxamide
CID 54695583
1-ethyl-4-hydroxy-N-(2-methylphenyl)-2-oxo-1,2-dihydroquinoline-3-carboxamide
CID 54677984
N-benzyl-4-hydroxy-2-oxo-1-propyl-1,2-dihydroquinoline-3-carboxamide
CID 54682450
4-Hydroxy-2-oxo-1-pentyl-1,2-dihydro-quinoline-3-carboxylic acid o-tolylamide
CID 54684061
1-ethyl-4-hydroxy-2-oxo-N-phenyl-1,2-dihydroquinoline-3-carboxamide
CID 54684056
4-hydroxy-1-methyl-3-(phenylsulfanyl)-2(1H)-quinolinone
CID 54677757
N-benzyl-4-hydroxy-1-methyl-2-oxo-1,2-dihydroquinoline-3-carboxamide
CID 54677982
N-benzyl-4-hydroxy-2-oxo-1-pentyl-1,2-dihydroquinoline-3-carboxamide
CID 54679510
1-Allyl-4-hydroxy-2-oxo-1,2-dihydro-quinoline-3-carboxylic acid o-tolylamide
CID 54683784

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1-methyl-6-methylsulfanyl-N-(2-methylsulfanylethyl)-2-oxo-N-phenylquinoline-3-carboxamide?
The IUPAC name of 4-hydroxy-1-methyl-6-methylsulfanyl-N-(2-methylsulfanylethyl)-2-oxo-N-phenylquinoline-3-carboxamide (CID 54737143) is 4-hydroxy-1-methyl-6-methylsulfanyl-N-(2-methylsulfanylethyl)-2-oxo-N-phenylquinoline-3-carboxamide.
What is the SMILES notation for 4-hydroxy-1-methyl-6-methylsulfanyl-N-(2-methylsulfanylethyl)-2-oxo-N-phenylquinoline-3-carboxamide?
The canonical SMILES for 4-hydroxy-1-methyl-6-methylsulfanyl-N-(2-methylsulfanylethyl)-2-oxo-N-phenylquinoline-3-carboxamide is CSCCN(C(=O)c1c(O)c2cc(SC)ccc2n(C)c1=O)c1ccccc1.
What is the InChIKey of 4-hydroxy-1-methyl-6-methylsulfanyl-N-(2-methylsulfanylethyl)-2-oxo-N-phenylquinoline-3-carboxamide?
The InChIKey is XUQNKLNDKSWEBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3S2/c1-22-17-10-9-15(28-3)13-16(17)19(24)18(20(22)25)21(26)23(11-12-27-2)14-7-5-4-6-8-14/h4-10,13,24H,11-12H2,1-3H3.
What are the key properties of 4-hydroxy-1-methyl-6-methylsulfanyl-N-(2-methylsulfanylethyl)-2-oxo-N-phenylquinoline-3-carboxamide?
4-hydroxy-1-methyl-6-methylsulfanyl-N-(2-methylsulfanylethyl)-2-oxo-N-phenylquinoline-3-carboxamide has a molecular weight of 414.55 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1-methyl-6-methylsulfanyl-N-(2-methylsulfanylethyl)-2-oxo-N-phenylquinoline-3-carboxamide is sourced from PubChem (CID 54737143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).