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

C22H23N3O3S — CID 136791916

IUPAC2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
SMILESCCOc1cc(/C=N\NC(=O)CSc2cc(C)c3cccc(C)c3n2)ccc1O
InChIInChI=1S/C22H23N3O3S/c1-4-28-19-11-16(8-9-18(19)26)12-23-25-20(27)13-29-21-10-15(3)17-7-5-6-14(2)22(17)24-21/h5-12,26H,4,13H2,1-3H3,(H,25,27)/b23-12-
InChIKeyIGRQZMNYCDNEOW-FMCGGJTJSA-N
MW409.51 g/mol
LogP4.20
Rot. Bonds7

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

2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide (PubChem CID 136791916) has the molecular formula C22H23N3O3S and a molecular weight of 409.51 g/mol. Its IUPAC name is 2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
PubChem CID136791916
Molecular FormulaC22H23N3O3S
Molecular Weight409.51 g/mol
Exact Mass409.15
IUPAC Name2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
SMILESCCOc1cc(/C=N\NC(=O)CSc2cc(C)c3cccc(C)c3n2)ccc1O
InChIInChI=1S/C22H23N3O3S/c1-4-28-19-11-16(8-9-18(19)26)12-23-25-20(27)13-29-21-10-15(3)17-7-5-6-14(2)22(17)24-21/h5-12,26H,4,13H2,1-3H3,(H,25,27)/b23-12-
InChIKeyIGRQZMNYCDNEOW-FMCGGJTJSA-N
XLogP4.20
TPSA83.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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

2-(2,6-dimethylphenoxy)-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
CID 135419496
2-(2,8-dimethylquinolin-4-yl)sulfanyl-N-[(4-ethoxyphenyl)methylideneamino]acetamide
CID 1130746
N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 1391309
2-(2,8-dimethylquinolin-4-yl)sulfanyl-N-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]acetamide
CID 5433687
N,N'-bis[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]butanediamide
CID 135884833
2-(2,8-dimethylquinolin-4-yl)sulfanyl-N-[(Z)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]acetamide
CID 135708600
N,N'-bis[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]decanediamide
CID 135458926
[2-[(2Z)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium chloride
CID 135422189
2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
CID 136750584
N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(4-methylanilino)acetamide
CID 136664168
2-(2,4-dibromo-6-methylphenoxy)-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
CID 135560414
N-(2-ethoxyphenyl)-2-(8-methoxy-4-methylquinolin-2-yl)sulfanylacetamide
CID 46302952

Frequently Asked Questions

What is the IUPAC name of 2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide (CID 136791916) is 2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide is CCOc1cc(/C=N\NC(=O)CSc2cc(C)c3cccc(C)c3n2)ccc1O.
What is the InChIKey of 2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide?
The InChIKey is IGRQZMNYCDNEOW-FMCGGJTJSA-N. The full InChI is InChI=1S/C22H23N3O3S/c1-4-28-19-11-16(8-9-18(19)26)12-23-25-20(27)13-29-21-10-15(3)17-7-5-6-14(2)22(17)24-21/h5-12,26H,4,13H2,1-3H3,(H,25,27)/b23-12-.
What are the key properties of 2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide?
2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide has a molecular weight of 409.51 g/mol, XLogP of 4.20, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 136791916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).