N-[(E)-(3-methoxy-4-methylphenyl)methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide

C21H21N3O2S — CID 56683864

IUPACN-[(E)-(3-methoxy-4-methylphenyl)methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide
SMILESCOc1cc(/C=N/NC(=O)CSc2cc(C)nc3ccccc23)ccc1C
InChIInChI=1S/C21H21N3O2S/c1-14-8-9-16(11-19(14)26-3)12-22-24-21(25)13-27-20-10-15(2)23-18-7-5-4-6-17(18)20/h4-12H,13H2,1-3H3,(H,24,25)/b22-12+
InChIKeyVUIYYNXQDPLTOK-WSDLNYQXSA-N
MW379.49 g/mol
LogP4.10
Rot. Bonds6

About N-[(E)-(3-methoxy-4-methylphenyl)methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide

N-[(E)-(3-methoxy-4-methylphenyl)methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide (PubChem CID 56683864) has the molecular formula C21H21N3O2S and a molecular weight of 379.49 g/mol. Its IUPAC name is N-[(E)-(3-methoxy-4-methylphenyl)methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[(E)-(3-methoxy-4-methylphenyl)methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide
PubChem CID56683864
Molecular FormulaC21H21N3O2S
Molecular Weight379.49 g/mol
Exact Mass379.14
IUPAC NameN-[(E)-(3-methoxy-4-methylphenyl)methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide
SMILESCOc1cc(/C=N/NC(=O)CSc2cc(C)nc3ccccc23)ccc1C
InChIInChI=1S/C21H21N3O2S/c1-14-8-9-16(11-19(14)26-3)12-22-24-21(25)13-27-20-10-15(2)23-18-7-5-4-6-17(18)20/h4-12H,13H2,1-3H3,(H,24,25)/b22-12+
InChIKeyVUIYYNXQDPLTOK-WSDLNYQXSA-N
XLogP4.10
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-methoxy-4-methylphenyl)methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide?
The IUPAC name of N-[(E)-(3-methoxy-4-methylphenyl)methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide (CID 56683864) is N-[(E)-(3-methoxy-4-methylphenyl)methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide.
What is the SMILES notation for N-[(E)-(3-methoxy-4-methylphenyl)methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide?
The canonical SMILES for N-[(E)-(3-methoxy-4-methylphenyl)methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide is COc1cc(/C=N/NC(=O)CSc2cc(C)nc3ccccc23)ccc1C.
What is the InChIKey of N-[(E)-(3-methoxy-4-methylphenyl)methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide?
The InChIKey is VUIYYNXQDPLTOK-WSDLNYQXSA-N. The full InChI is InChI=1S/C21H21N3O2S/c1-14-8-9-16(11-19(14)26-3)12-22-24-21(25)13-27-20-10-15(2)23-18-7-5-4-6-17(18)20/h4-12H,13H2,1-3H3,(H,24,25)/b22-12+.
What are the key properties of N-[(E)-(3-methoxy-4-methylphenyl)methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide?
N-[(E)-(3-methoxy-4-methylphenyl)methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide has a molecular weight of 379.49 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-methoxy-4-methylphenyl)methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide is sourced from PubChem (CID 56683864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).