N-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide

C22H23N3O3S — CID 56659402

IUPACN-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide
SMILESCOc1ccc(/C(C)=N/NC(=O)CSc2cc(C)nc3ccccc23)cc1OC
InChIInChI=1S/C22H23N3O3S/c1-14-11-21(17-7-5-6-8-18(17)23-14)29-13-22(26)25-24-15(2)16-9-10-19(27-3)20(12-16)28-4/h5-12H,13H2,1-4H3,(H,25,26)/b24-15+
InChIKeySEOCCLJXJGZJEY-BUVRLJJBSA-N
MW409.51 g/mol
LogP4.19
Rot. Bonds7

About N-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide

N-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide (PubChem CID 56659402) has the molecular formula C22H23N3O3S and a molecular weight of 409.51 g/mol. Its IUPAC name is N-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide
PubChem CID56659402
Molecular FormulaC22H23N3O3S
Molecular Weight409.51 g/mol
Exact Mass409.15
IUPAC NameN-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide
SMILESCOc1ccc(/C(C)=N/NC(=O)CSc2cc(C)nc3ccccc23)cc1OC
InChIInChI=1S/C22H23N3O3S/c1-14-11-21(17-7-5-6-8-18(17)23-14)29-13-22(26)25-24-15(2)16-9-10-19(27-3)20(12-16)28-4/h5-12H,13H2,1-4H3,(H,25,26)/b24-15+
InChIKeySEOCCLJXJGZJEY-BUVRLJJBSA-N
XLogP4.19
TPSA72.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 54.19
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)-1-(3,4-dimethoxyphenyl)ethylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide?
The IUPAC name of N-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide (CID 56659402) is N-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide.
What is the SMILES notation for N-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide?
The canonical SMILES for N-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide is COc1ccc(/C(C)=N/NC(=O)CSc2cc(C)nc3ccccc23)cc1OC.
What is the InChIKey of N-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide?
The InChIKey is SEOCCLJXJGZJEY-BUVRLJJBSA-N. The full InChI is InChI=1S/C22H23N3O3S/c1-14-11-21(17-7-5-6-8-18(17)23-14)29-13-22(26)25-24-15(2)16-9-10-19(27-3)20(12-16)28-4/h5-12H,13H2,1-4H3,(H,25,26)/b24-15+.
What are the key properties of N-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide?
N-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide has a molecular weight of 409.51 g/mol, XLogP of 4.19, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide is sourced from PubChem (CID 56659402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).