2-(6-methoxy-2-methylquinolin-4-yl)sulfanyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide

C23H25N3O5S — CID 53358664

IUPAC2-(6-methoxy-2-methylquinolin-4-yl)sulfanyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
SMILESCOc1ccc2nc(C)cc(SCC(=O)N/N=C/c3cc(OC)c(OC)c(OC)c3)c2c1
InChIInChI=1S/C23H25N3O5S/c1-14-8-21(17-11-16(28-2)6-7-18(17)25-14)32-13-22(27)26-24-12-15-9-19(29-3)23(31-5)20(10-15)30-4/h6-12H,13H2,1-5H3,(H,26,27)/b24-12+
InChIKeyJLVOGJOWNPAWPS-WYMPLXKRSA-N
MW455.54 g/mol
LogP3.82
Rot. Bonds9

About 2-(6-methoxy-2-methylquinolin-4-yl)sulfanyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide

2-(6-methoxy-2-methylquinolin-4-yl)sulfanyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide (PubChem CID 53358664) has the molecular formula C23H25N3O5S and a molecular weight of 455.54 g/mol. Its IUPAC name is 2-(6-methoxy-2-methylquinolin-4-yl)sulfanyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(6-methoxy-2-methylquinolin-4-yl)sulfanyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
PubChem CID53358664
Molecular FormulaC23H25N3O5S
Molecular Weight455.54 g/mol
Exact Mass455.15
IUPAC Name2-(6-methoxy-2-methylquinolin-4-yl)sulfanyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
SMILESCOc1ccc2nc(C)cc(SCC(=O)N/N=C/c3cc(OC)c(OC)c(OC)c3)c2c1
InChIInChI=1S/C23H25N3O5S/c1-14-8-21(17-11-16(28-2)6-7-18(17)25-14)32-13-22(27)26-24-12-15-9-19(29-3)23(31-5)20(10-15)30-4/h6-12H,13H2,1-5H3,(H,26,27)/b24-12+
InChIKeyJLVOGJOWNPAWPS-WYMPLXKRSA-N
XLogP3.82
TPSA91.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 2-(6-methoxy-2-methylquinolin-4-yl)sulfanyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-(6-methoxy-2-methylquinolin-4-yl)sulfanyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide (CID 53358664) is 2-(6-methoxy-2-methylquinolin-4-yl)sulfanyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(6-methoxy-2-methylquinolin-4-yl)sulfanyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(6-methoxy-2-methylquinolin-4-yl)sulfanyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide is COc1ccc2nc(C)cc(SCC(=O)N/N=C/c3cc(OC)c(OC)c(OC)c3)c2c1.
What is the InChIKey of 2-(6-methoxy-2-methylquinolin-4-yl)sulfanyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide?
The InChIKey is JLVOGJOWNPAWPS-WYMPLXKRSA-N. The full InChI is InChI=1S/C23H25N3O5S/c1-14-8-21(17-11-16(28-2)6-7-18(17)25-14)32-13-22(27)26-24-12-15-9-19(29-3)23(31-5)20(10-15)30-4/h6-12H,13H2,1-5H3,(H,26,27)/b24-12+.
What are the key properties of 2-(6-methoxy-2-methylquinolin-4-yl)sulfanyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide?
2-(6-methoxy-2-methylquinolin-4-yl)sulfanyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide has a molecular weight of 455.54 g/mol, XLogP of 3.82, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methoxy-2-methylquinolin-4-yl)sulfanyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 53358664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).