2-(2,8-dimethylquinolin-4-yl)sulfanyl-N-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]acetamide

C21H21N3O3S — CID 5433687

IUPAC2-(2,8-dimethylquinolin-4-yl)sulfanyl-N-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]acetamide
SMILESCOc1ccc(/C=N\NC(=O)CSc2cc(C)nc3c(C)cccc23)cc1O
InChIInChI=1S/C21H21N3O3S/c1-13-5-4-6-16-19(9-14(2)23-21(13)16)28-12-20(26)24-22-11-15-7-8-18(27-3)17(25)10-15/h4-11,25H,12H2,1-3H3,(H,24,26)/b22-11-
InChIKeyFJPOAFUJQFMZJJ-JJFYIABZSA-N
MW395.48 g/mol
LogP3.81
Rot. Bonds6

About 2-(2,8-dimethylquinolin-4-yl)sulfanyl-N-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]acetamide

2-(2,8-dimethylquinolin-4-yl)sulfanyl-N-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]acetamide (PubChem CID 5433687) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is 2-(2,8-dimethylquinolin-4-yl)sulfanyl-N-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(2,8-dimethylquinolin-4-yl)sulfanyl-N-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]acetamide
PubChem CID5433687
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC Name2-(2,8-dimethylquinolin-4-yl)sulfanyl-N-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]acetamide
SMILESCOc1ccc(/C=N\NC(=O)CSc2cc(C)nc3c(C)cccc23)cc1O
InChIInChI=1S/C21H21N3O3S/c1-13-5-4-6-16-19(9-14(2)23-21(13)16)28-12-20(26)24-22-11-15-7-8-18(27-3)17(25)10-15/h4-11,25H,12H2,1-3H3,(H,24,26)/b22-11-
InChIKeyFJPOAFUJQFMZJJ-JJFYIABZSA-N
XLogP3.81
TPSA83.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2,8-dimethylquinolin-4-yl)sulfanyl-N-[(4-ethoxyphenyl)methylideneamino]acetamide
CID 1130746
N-[[4-(dimethylamino)phenyl]methylideneamino]-2-(8-methoxy-2-methylquinolin-4-yl)sulfanylacetamide
CID 1130777
N-[[4-(diethylamino)phenyl]methylideneamino]-2-(2,8-dimethylquinolin-4-yl)sulfanylacetamide
CID 3141505
N-[(3,4-dimethoxyphenyl)methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide
CID 1130729
2-(2,8-dimethylquinolin-4-yl)sulfanyl-N-[(Z)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]acetamide
CID 135708600
N-[(E)-(4-bromo-3-methoxyphenyl)methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide
CID 44538165
N-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-(8-methoxy-2-methylquinolin-4-yl)sulfanylacetamide
CID 1130781
N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-2-(6-methoxy-2-methylquinolin-4-yl)sulfanylacetamide
CID 136791930
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 6866780
2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
CID 136791916
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[2-[2-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]sulfanyl-6-methylpyrimidin-4-yl]oxyacetamide
CID 135607054
N-[(2,5-dimethoxyphenyl)methylideneamino]-2-(6-methoxy-2-methylquinolin-4-yl)sulfanylacetamide
CID 1130754

Frequently Asked Questions

What is the IUPAC name of 2-(2,8-dimethylquinolin-4-yl)sulfanyl-N-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-(2,8-dimethylquinolin-4-yl)sulfanyl-N-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]acetamide (CID 5433687) is 2-(2,8-dimethylquinolin-4-yl)sulfanyl-N-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(2,8-dimethylquinolin-4-yl)sulfanyl-N-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(2,8-dimethylquinolin-4-yl)sulfanyl-N-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]acetamide is COc1ccc(/C=N\NC(=O)CSc2cc(C)nc3c(C)cccc23)cc1O.
What is the InChIKey of 2-(2,8-dimethylquinolin-4-yl)sulfanyl-N-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]acetamide?
The InChIKey is FJPOAFUJQFMZJJ-JJFYIABZSA-N. The full InChI is InChI=1S/C21H21N3O3S/c1-13-5-4-6-16-19(9-14(2)23-21(13)16)28-12-20(26)24-22-11-15-7-8-18(27-3)17(25)10-15/h4-11,25H,12H2,1-3H3,(H,24,26)/b22-11-.
What are the key properties of 2-(2,8-dimethylquinolin-4-yl)sulfanyl-N-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]acetamide?
2-(2,8-dimethylquinolin-4-yl)sulfanyl-N-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]acetamide has a molecular weight of 395.48 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,8-dimethylquinolin-4-yl)sulfanyl-N-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 5433687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).