N-[(3,4-dimethoxyphenyl)methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide

C21H21N3O3S — CID 1130729

IUPACN-[(3,4-dimethoxyphenyl)methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide
SMILESCOc1ccc(C=NNC(=O)CSc2cc(C)nc3ccccc23)cc1OC
InChIInChI=1S/C21H21N3O3S/c1-14-10-20(16-6-4-5-7-17(16)23-14)28-13-21(25)24-22-12-15-8-9-18(26-2)19(11-15)27-3/h4-12H,13H2,1-3H3,(H,24,25)
InChIKeyBUSIDZXWWBOLAE-UHFFFAOYSA-N
MW395.48 g/mol
LogP3.80
Rot. Bonds7

About N-[(3,4-dimethoxyphenyl)methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide

N-[(3,4-dimethoxyphenyl)methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide (PubChem CID 1130729) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide
PubChem CID1130729
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC NameN-[(3,4-dimethoxyphenyl)methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide
SMILESCOc1ccc(C=NNC(=O)CSc2cc(C)nc3ccccc23)cc1OC
InChIInChI=1S/C21H21N3O3S/c1-14-10-20(16-6-4-5-7-17(16)23-14)28-13-21(25)24-22-12-15-8-9-18(26-2)19(11-15)27-3/h4-12H,13H2,1-3H3,(H,24,25)
InChIKeyBUSIDZXWWBOLAE-UHFFFAOYSA-N
XLogP3.80
TPSA72.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.80
H-Bond Donors ≤ 51
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

N-[(E)-(4-bromo-3-methoxyphenyl)methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide
CID 44538165
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 6866780
2-(2-methylquinolin-4-yl)sulfanyl-N-[(Z)-pyridin-3-ylmethylideneamino]acetamide
CID 5410271
2-(2,8-dimethylquinolin-4-yl)sulfanyl-N-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]acetamide
CID 5433687
N-[(3,4-dimethoxyphenyl)methylideneamino]-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide
CID 1354023
N-[(2,5-dimethoxyphenyl)methylideneamino]-2-(6-methoxy-2-methylquinolin-4-yl)sulfanylacetamide
CID 1130754
N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-2-(6-methoxy-2-methylquinolin-4-yl)sulfanylacetamide
CID 136791930
[2-methoxy-4-[(E)-[[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]phenyl] acetate
CID 6886268
N-[[4-(dimethylamino)phenyl]methylideneamino]-2-(8-methoxy-2-methylquinolin-4-yl)sulfanylacetamide
CID 1130777
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 5336573
N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(4-methylphenyl)sulfanylacetamide
CID 6876830
2-(2,6-dimethylquinolin-4-yl)sulfanyl-N-[(2-ethoxynaphthalen-1-yl)methylideneamino]acetamide
CID 3141496

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide (CID 1130729) is N-[(3,4-dimethoxyphenyl)methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide is COc1ccc(C=NNC(=O)CSc2cc(C)nc3ccccc23)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide?
The InChIKey is BUSIDZXWWBOLAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S/c1-14-10-20(16-6-4-5-7-17(16)23-14)28-13-21(25)24-22-12-15-8-9-18(26-2)19(11-15)27-3/h4-12H,13H2,1-3H3,(H,24,25).
What are the key properties of N-[(3,4-dimethoxyphenyl)methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide?
N-[(3,4-dimethoxyphenyl)methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide has a molecular weight of 395.48 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide is sourced from PubChem (CID 1130729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).