N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-2-(6-methoxy-2-methylquinolin-4-yl)sulfanylacetamide

C20H19N3O4S — CID 136791930

IUPACN-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-2-(6-methoxy-2-methylquinolin-4-yl)sulfanylacetamide
SMILESCOc1ccc2nc(C)cc(SCC(=O)N/N=C\c3ccc(O)c(O)c3)c2c1
InChIInChI=1S/C20H19N3O4S/c1-12-7-19(15-9-14(27-2)4-5-16(15)22-12)28-11-20(26)23-21-10-13-3-6-17(24)18(25)8-13/h3-10,24-25H,11H2,1-2H3,(H,23,26)/b21-10-
InChIKeyUWPQUYNAIFBSCV-FBHDLOMBSA-N
MW397.46 g/mol
LogP3.21
Rot. Bonds6

About N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-2-(6-methoxy-2-methylquinolin-4-yl)sulfanylacetamide

N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-2-(6-methoxy-2-methylquinolin-4-yl)sulfanylacetamide (PubChem CID 136791930) has the molecular formula C20H19N3O4S and a molecular weight of 397.46 g/mol. Its IUPAC name is N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-2-(6-methoxy-2-methylquinolin-4-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-2-(6-methoxy-2-methylquinolin-4-yl)sulfanylacetamide
PubChem CID136791930
Molecular FormulaC20H19N3O4S
Molecular Weight397.46 g/mol
Exact Mass397.11
IUPAC NameN-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-2-(6-methoxy-2-methylquinolin-4-yl)sulfanylacetamide
SMILESCOc1ccc2nc(C)cc(SCC(=O)N/N=C\c3ccc(O)c(O)c3)c2c1
InChIInChI=1S/C20H19N3O4S/c1-12-7-19(15-9-14(27-2)4-5-16(15)22-12)28-11-20(26)23-21-10-13-3-6-17(24)18(25)8-13/h3-10,24-25H,11H2,1-2H3,(H,23,26)/b21-10-
InChIKeyUWPQUYNAIFBSCV-FBHDLOMBSA-N
XLogP3.21
TPSA104.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(6-methoxy-2-methylquinolin-4-yl)sulfanylacetamide
CID 135468605
N-[(2,5-dimethoxyphenyl)methylideneamino]-2-(6-methoxy-2-methylquinolin-4-yl)sulfanylacetamide
CID 1130754
N-[(3,4-dimethoxyphenyl)methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide
CID 1130729
4-[(Z)-[[2-(2,6-dimethylquinolin-4-yl)sulfanylacetyl]hydrazinylidene]methyl]benzoic acid
CID 5433692
N-[(4-bromophenyl)methylideneamino]-2-(2,6-dimethylquinolin-4-yl)sulfanylacetamide
CID 3141494
N-[(E)-(4-bromo-3-methoxyphenyl)methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide
CID 44538165
N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 135544899
ethyl 2-[[2-(6-methoxy-2-methylquinolin-4-yl)sulfanylacetyl]amino]acetate
CID 3168833
2-(2,8-dimethylquinolin-4-yl)sulfanyl-N-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]acetamide
CID 5433687
N'-[2-(6-methoxy-2-methylquinolin-4-yl)sulfanylacetyl]-2-(4-methylphenoxy)acetohydrazide
CID 3168482
N'-[2-(6-methoxy-2-methylquinolin-4-yl)sulfanylacetyl]-2-phenoxyacetohydrazide
CID 3168483
propan-2-yl 2-(6-methoxy-2-methylquinolin-4-yl)sulfanylacetate
CID 864465

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-2-(6-methoxy-2-methylquinolin-4-yl)sulfanylacetamide?
The IUPAC name of N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-2-(6-methoxy-2-methylquinolin-4-yl)sulfanylacetamide (CID 136791930) is N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-2-(6-methoxy-2-methylquinolin-4-yl)sulfanylacetamide.
What is the SMILES notation for N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-2-(6-methoxy-2-methylquinolin-4-yl)sulfanylacetamide?
The canonical SMILES for N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-2-(6-methoxy-2-methylquinolin-4-yl)sulfanylacetamide is COc1ccc2nc(C)cc(SCC(=O)N/N=C\c3ccc(O)c(O)c3)c2c1.
What is the InChIKey of N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-2-(6-methoxy-2-methylquinolin-4-yl)sulfanylacetamide?
The InChIKey is UWPQUYNAIFBSCV-FBHDLOMBSA-N. The full InChI is InChI=1S/C20H19N3O4S/c1-12-7-19(15-9-14(27-2)4-5-16(15)22-12)28-11-20(26)23-21-10-13-3-6-17(24)18(25)8-13/h3-10,24-25H,11H2,1-2H3,(H,23,26)/b21-10-.
What are the key properties of N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-2-(6-methoxy-2-methylquinolin-4-yl)sulfanylacetamide?
N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-2-(6-methoxy-2-methylquinolin-4-yl)sulfanylacetamide has a molecular weight of 397.46 g/mol, XLogP of 3.21, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-2-(6-methoxy-2-methylquinolin-4-yl)sulfanylacetamide is sourced from PubChem (CID 136791930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).