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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Related Compounds

4-hydroxy-1-methyl-6-methylsulfanyl-2-oxo-N-phenyl-N-(2-propoxyethyl)quinoline-3-carboxamide
CID 139664827
4-hydroxy-1-methyl-6-methylsulfanyl-2-oxo-N-phenyl-N-(2-phenylmethoxyethyl)quinoline-3-carboxamide
CID 139664822
N-benzyl-4-hydroxy-N,1-dimethyl-6-methylsulfanyl-2-oxoquinoline-3-carboxamide
CID 54728929
N-(2-fluorophenyl)-4-hydroxy-1-methyl-6-methylsulfanyl-2-oxoquinoline-3-carboxamide
CID 123856404
4-hydroxy-N-methyl-6-methylsulfanyl-2-oxo-N-phenyl-1-propylquinoline-3-carboxamide
CID 54726174
11-[4-hydroxy-1-methyl-3-[methyl(phenyl)carbamoyl]-2-oxoquinolin-6-yl]sulfanylundecanoic acid
CID 139667726
4-hydroxy-N,1-dimethyl-N-(2-methylpyrazol-3-yl)-6-methylsulfanyl-2-oxoquinoline-3-carboxamide
CID 150676898
methyl 2-[(4-hydroxy-1,6-dimethyl-2-oxoquinoline-3-carbonyl)amino]acetate
CID 143487152
ethyl N-[4-hydroxy-1-methyl-3-[methyl(phenyl)carbamoyl]-2-oxoquinolin-6-yl]carbamate
CID 139667758
3-acetyl-4-hydroxy-1-methylquinolin-2-one
CID 54697138
6-chloro-4-hydroxy-1-methyl-2-oxo-N-phenylquinoline-3-carboxamide
CID 54717880
N-ethyl-4-hydroxy-5-methoxy-1-methyl-2-oxo-N-phenylquinoline-3-carboxamide
CID 54684693

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).