4-hydroxy-N-(2-methoxyethyl)-1-methyl-6-methylsulfanyl-2-oxo-N-phenylquinoline-3-carbothioamide

C21H22N2O3S2 — CID 139664833

IUPAC4-hydroxy-N-(2-methoxyethyl)-1-methyl-6-methylsulfanyl-2-oxo-N-phenylquinoline-3-carbothioamide
SMILESCOCCN(C(=S)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(27)23(11-12-26-2)14-7-5-4-6-8-14/h4-10,13,24H,11-12H2,1-3H3
InChIKeyWZHMOPQUYQPOQR-UHFFFAOYSA-N
MW414.55 g/mol
LogP3.79
Rot. Bonds6

About 4-hydroxy-N-(2-methoxyethyl)-1-methyl-6-methylsulfanyl-2-oxo-N-phenylquinoline-3-carbothioamide

4-hydroxy-N-(2-methoxyethyl)-1-methyl-6-methylsulfanyl-2-oxo-N-phenylquinoline-3-carbothioamide (PubChem CID 139664833) has the molecular formula C21H22N2O3S2 and a molecular weight of 414.55 g/mol. Its IUPAC name is 4-hydroxy-N-(2-methoxyethyl)-1-methyl-6-methylsulfanyl-2-oxo-N-phenylquinoline-3-carbothioamide.

Molecular Properties

Compound Name4-hydroxy-N-(2-methoxyethyl)-1-methyl-6-methylsulfanyl-2-oxo-N-phenylquinoline-3-carbothioamide
PubChem CID139664833
Molecular FormulaC21H22N2O3S2
Molecular Weight414.55 g/mol
Exact Mass414.11
IUPAC Name4-hydroxy-N-(2-methoxyethyl)-1-methyl-6-methylsulfanyl-2-oxo-N-phenylquinoline-3-carbothioamide
SMILESCOCCN(C(=S)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(27)23(11-12-26-2)14-7-5-4-6-8-14/h4-10,13,24H,11-12H2,1-3H3
InChIKeyWZHMOPQUYQPOQR-UHFFFAOYSA-N
XLogP3.79
TPSA54.70 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 ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-N-(2-methoxyethyl)-1-methyl-6-methylsulfanyl-2-oxo-N-phenylquinoline-3-carbothioamide?
The IUPAC name of 4-hydroxy-N-(2-methoxyethyl)-1-methyl-6-methylsulfanyl-2-oxo-N-phenylquinoline-3-carbothioamide (CID 139664833) is 4-hydroxy-N-(2-methoxyethyl)-1-methyl-6-methylsulfanyl-2-oxo-N-phenylquinoline-3-carbothioamide.
What is the SMILES notation for 4-hydroxy-N-(2-methoxyethyl)-1-methyl-6-methylsulfanyl-2-oxo-N-phenylquinoline-3-carbothioamide?
The canonical SMILES for 4-hydroxy-N-(2-methoxyethyl)-1-methyl-6-methylsulfanyl-2-oxo-N-phenylquinoline-3-carbothioamide is COCCN(C(=S)c1c(O)c2cc(SC)ccc2n(C)c1=O)c1ccccc1.
What is the InChIKey of 4-hydroxy-N-(2-methoxyethyl)-1-methyl-6-methylsulfanyl-2-oxo-N-phenylquinoline-3-carbothioamide?
The InChIKey is WZHMOPQUYQPOQR-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(27)23(11-12-26-2)14-7-5-4-6-8-14/h4-10,13,24H,11-12H2,1-3H3.
What are the key properties of 4-hydroxy-N-(2-methoxyethyl)-1-methyl-6-methylsulfanyl-2-oxo-N-phenylquinoline-3-carbothioamide?
4-hydroxy-N-(2-methoxyethyl)-1-methyl-6-methylsulfanyl-2-oxo-N-phenylquinoline-3-carbothioamide has a molecular weight of 414.55 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-N-(2-methoxyethyl)-1-methyl-6-methylsulfanyl-2-oxo-N-phenylquinoline-3-carbothioamide is sourced from PubChem (CID 139664833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).