2-quinolin-2-ylsulfanyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide

C21H21N3O4S — CID 6898499

IUPAC2-quinolin-2-ylsulfanyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
SMILESCOc1cc(/C=N/NC(=O)CSc2ccc3ccccc3n2)cc(OC)c1OC
InChIInChI=1S/C21H21N3O4S/c1-26-17-10-14(11-18(27-2)21(17)28-3)12-22-24-19(25)13-29-20-9-8-15-6-4-5-7-16(15)23-20/h4-12H,13H2,1-3H3,(H,24,25)/b22-12+
InChIKeyOKKYMJZFJHIJIJ-WSDLNYQXSA-N
MW411.48 g/mol
LogP3.50
Rot. Bonds8

About 2-quinolin-2-ylsulfanyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide

2-quinolin-2-ylsulfanyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide (PubChem CID 6898499) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is 2-quinolin-2-ylsulfanyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-quinolin-2-ylsulfanyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
PubChem CID6898499
Molecular FormulaC21H21N3O4S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC Name2-quinolin-2-ylsulfanyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
SMILESCOc1cc(/C=N/NC(=O)CSc2ccc3ccccc3n2)cc(OC)c1OC
InChIInChI=1S/C21H21N3O4S/c1-26-17-10-14(11-18(27-2)21(17)28-3)12-22-24-19(25)13-29-20-9-8-15-6-4-5-7-16(15)23-20/h4-12H,13H2,1-3H3,(H,24,25)/b22-12+
InChIKeyOKKYMJZFJHIJIJ-WSDLNYQXSA-N
XLogP3.50
TPSA82.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-quinolin-2-ylsulfanyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-methylquinolin-4-yl)sulfanyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 9594938
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide
CID 24988481
2-(8-methoxy-2-methyl-quinolin-4-yl)sulfanyl-N''-[(E)-(2-oxidanyl-4-oxidanylidene-cyclohexa-2,5-dien-1-ylidene)methyl]ethanehydrazide
CID 135460613
2-methyl-N-[(3,4,5-trimethoxyphenyl)methylideneamino]quinolin-4-amine
CID 3141481
2-(quinolin-8-ylsulfanyl)-N'-[(E)-(3,4,5-trimethoxyphenyl)methylidene]acetohydrazide
CID 9558356
N-[(E)-(2-methoxyphenyl)methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide
CID 9564523
(6-Methoxy-2-methyl-quinolin-4-ylsulfanyl)-acetic acid benzylidene-hydrazide
CID 9564537
N-[(E)-(3-cyano-4,5-dimethoxyphenyl)methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide
CID 44473169
N-[(E)-(4-cyano-3,5-dimethoxyphenyl)methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide
CID 44538167
2-(6-methoxy-2-methylquinolin-4-yl)sulfanyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 53358664
N-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide
CID 56659402
N-[(E)-(2-chloro-4,5-dimethoxyphenyl)methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide
CID 56662877

Frequently Asked Questions

What is the IUPAC name of 2-quinolin-2-ylsulfanyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-quinolin-2-ylsulfanyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide (CID 6898499) is 2-quinolin-2-ylsulfanyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-quinolin-2-ylsulfanyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-quinolin-2-ylsulfanyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide is COc1cc(/C=N/NC(=O)CSc2ccc3ccccc3n2)cc(OC)c1OC.
What is the InChIKey of 2-quinolin-2-ylsulfanyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide?
The InChIKey is OKKYMJZFJHIJIJ-WSDLNYQXSA-N. The full InChI is InChI=1S/C21H21N3O4S/c1-26-17-10-14(11-18(27-2)21(17)28-3)12-22-24-19(25)13-29-20-9-8-15-6-4-5-7-16(15)23-20/h4-12H,13H2,1-3H3,(H,24,25)/b22-12+.
What are the key properties of 2-quinolin-2-ylsulfanyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide?
2-quinolin-2-ylsulfanyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide has a molecular weight of 411.48 g/mol, XLogP of 3.50, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-quinolin-2-ylsulfanyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 6898499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).