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

C21H21N3O3S — CID 24988481

IUPACN-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide
SMILESCOc1ccc(/C=N/NC(=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)/b22-12+
InChIKeyBUSIDZXWWBOLAE-WSDLNYQXSA-N
MW395.48 g/mol
LogP3.80
Rot. Bonds7

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

N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide (PubChem CID 24988481) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide
PubChem CID24988481
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC NameN-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide
SMILESCOc1ccc(/C=N/NC(=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)/b22-12+
InChIKeyBUSIDZXWWBOLAE-WSDLNYQXSA-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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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide?
The IUPAC name of N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide (CID 24988481) is N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide.
What is the SMILES notation for N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide?
The canonical SMILES for N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide is COc1ccc(/C=N/NC(=O)CSc2cc(C)nc3ccccc23)cc1OC.
What is the InChIKey of N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide?
The InChIKey is BUSIDZXWWBOLAE-WSDLNYQXSA-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)/b22-12+.
What are the key properties of N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide?
N-[(E)-(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-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide is sourced from PubChem (CID 24988481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).