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

C22H23N3O3S — CID 135708600

IUPAC2-(2,8-dimethylquinolin-4-yl)sulfanyl-N-[(Z)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]acetamide
SMILESCCOc1cccc(/C=N\NC(=O)CSc2cc(C)nc3c(C)cccc23)c1O
InChIInChI=1S/C22H23N3O3S/c1-4-28-18-10-6-8-16(22(18)27)12-23-25-20(26)13-29-19-11-15(3)24-21-14(2)7-5-9-17(19)21/h5-12,27H,4,13H2,1-3H3,(H,25,26)/b23-12-
InChIKeyDVKCLANRNARTJU-FMCGGJTJSA-N
MW409.51 g/mol
LogP4.20
Rot. Bonds7

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

2-(2,8-dimethylquinolin-4-yl)sulfanyl-N-[(Z)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]acetamide (PubChem CID 135708600) has the molecular formula C22H23N3O3S and a molecular weight of 409.51 g/mol. Its IUPAC name is 2-(2,8-dimethylquinolin-4-yl)sulfanyl-N-[(Z)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(2,8-dimethylquinolin-4-yl)sulfanyl-N-[(Z)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]acetamide
PubChem CID135708600
Molecular FormulaC22H23N3O3S
Molecular Weight409.51 g/mol
Exact Mass409.15
IUPAC Name2-(2,8-dimethylquinolin-4-yl)sulfanyl-N-[(Z)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]acetamide
SMILESCCOc1cccc(/C=N\NC(=O)CSc2cc(C)nc3c(C)cccc23)c1O
InChIInChI=1S/C22H23N3O3S/c1-4-28-18-10-6-8-16(22(18)27)12-23-25-20(26)13-29-19-11-15(3)24-21-14(2)7-5-9-17(19)21/h5-12,27H,4,13H2,1-3H3,(H,25,26)/b23-12-
InChIKeyDVKCLANRNARTJU-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_A(479)', '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-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]acetamide
CID 135841786
2-(2,8-dimethylquinolin-4-yl)sulfanyl-N-[(4-ethoxyphenyl)methylideneamino]acetamide
CID 1130746
2-(2,8-dimethylquinolin-4-yl)sulfanyl-N-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]acetamide
CID 5433687
N-[[4-(diethylamino)phenyl]methylideneamino]-2-(2,8-dimethylquinolin-4-yl)sulfanylacetamide
CID 3141505
N-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 1391136
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 135648904
2-(2,6-dimethylquinolin-4-yl)sulfanyl-N-[(2-ethoxynaphthalen-1-yl)methylideneamino]acetamide
CID 3141496
N-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-(8-methoxy-2-methylquinolin-4-yl)sulfanylacetamide
CID 1130781
N-[(Z)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-(2-methylphenoxy)acetamide
CID 136720788
2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]acetamide
CID 136792673
N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 135487270
N-[(Z)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-(2-methylanilino)acetamide
CID 136908099

Frequently Asked Questions

What is the IUPAC name of 2-(2,8-dimethylquinolin-4-yl)sulfanyl-N-[(Z)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-(2,8-dimethylquinolin-4-yl)sulfanyl-N-[(Z)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]acetamide (CID 135708600) is 2-(2,8-dimethylquinolin-4-yl)sulfanyl-N-[(Z)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(2,8-dimethylquinolin-4-yl)sulfanyl-N-[(Z)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(2,8-dimethylquinolin-4-yl)sulfanyl-N-[(Z)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]acetamide is CCOc1cccc(/C=N\NC(=O)CSc2cc(C)nc3c(C)cccc23)c1O.
What is the InChIKey of 2-(2,8-dimethylquinolin-4-yl)sulfanyl-N-[(Z)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]acetamide?
The InChIKey is DVKCLANRNARTJU-FMCGGJTJSA-N. The full InChI is InChI=1S/C22H23N3O3S/c1-4-28-18-10-6-8-16(22(18)27)12-23-25-20(26)13-29-19-11-15(3)24-21-14(2)7-5-9-17(19)21/h5-12,27H,4,13H2,1-3H3,(H,25,26)/b23-12-.
What are the key properties of 2-(2,8-dimethylquinolin-4-yl)sulfanyl-N-[(Z)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]acetamide?
2-(2,8-dimethylquinolin-4-yl)sulfanyl-N-[(Z)-(3-ethoxy-2-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-(2,8-dimethylquinolin-4-yl)sulfanyl-N-[(Z)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 135708600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).