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

C23H25N3O4S — CID 56679893

IUPACN-methyl-2-(2-methylquinolin-4-yl)sulfanyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
SMILESCOc1cc(/C=N/N(C)C(=O)CSc2cc(C)nc3ccccc23)cc(OC)c1OC
InChIInChI=1S/C23H25N3O4S/c1-15-10-21(17-8-6-7-9-18(17)25-15)31-14-22(27)26(2)24-13-16-11-19(28-3)23(30-5)20(12-16)29-4/h6-13H,14H2,1-5H3/b24-13+
InChIKeyXOGNRAFJUFXOFP-ZMOGYAJESA-N
MW439.54 g/mol
LogP4.15
Rot. Bonds8

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

N-methyl-2-(2-methylquinolin-4-yl)sulfanyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide (PubChem CID 56679893) has the molecular formula C23H25N3O4S and a molecular weight of 439.54 g/mol. Its IUPAC name is N-methyl-2-(2-methylquinolin-4-yl)sulfanyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound NameN-methyl-2-(2-methylquinolin-4-yl)sulfanyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
PubChem CID56679893
Molecular FormulaC23H25N3O4S
Molecular Weight439.54 g/mol
Exact Mass439.16
IUPAC NameN-methyl-2-(2-methylquinolin-4-yl)sulfanyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
SMILESCOc1cc(/C=N/N(C)C(=O)CSc2cc(C)nc3ccccc23)cc(OC)c1OC
InChIInChI=1S/C23H25N3O4S/c1-15-10-21(17-8-6-7-9-18(17)25-15)31-14-22(27)26(2)24-13-16-11-19(28-3)23(30-5)20(12-16)29-4/h6-13H,14H2,1-5H3/b24-13+
InChIKeyXOGNRAFJUFXOFP-ZMOGYAJESA-N
XLogP4.15
TPSA73.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 54.15
H-Bond Donors ≤ 50
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'}

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Related Compounds

N-[(3,4-dimethoxyphenyl)methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide
CID 1130729
N-[(E)-(4-bromo-3-methoxyphenyl)methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide
CID 44538165
N-(2-methylquinolin-4-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 4148032
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 6029033
2-(2-methylquinolin-4-yl)sulfanyl-N-[(Z)-pyridin-3-ylmethylideneamino]acetamide
CID 5410271
2-(2,6-dimethylquinolin-4-yl)sulfanyl-N-[(2-ethoxynaphthalen-1-yl)methylideneamino]acetamide
CID 3141496
N-[[4-(dimethylamino)phenyl]methylideneamino]-2-(8-methoxy-2-methylquinolin-4-yl)sulfanylacetamide
CID 1130777
(2S)-2-azaniumyl-3-(2-methylquinolin-4-yl)sulfanylpropanoate
CID 7561905
2-methoxy-2-phenyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 17389304
2-propyl-3-[(3,4,5-trimethoxyphenyl)methylideneamino]quinazolin-4-one
CID 1387491
(NE)-N-[(3,4,5-trimethoxyphenyl)methylidene]benzenesulfinamide
CID 135035394
N-methyl-N-[(3,4,5-trimethoxyphenyl)methylideneamino]methanethioamide
CID 88523699

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-(2-methylquinolin-4-yl)sulfanyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide?
The IUPAC name of N-methyl-2-(2-methylquinolin-4-yl)sulfanyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide (CID 56679893) is N-methyl-2-(2-methylquinolin-4-yl)sulfanyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for N-methyl-2-(2-methylquinolin-4-yl)sulfanyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for N-methyl-2-(2-methylquinolin-4-yl)sulfanyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide is COc1cc(/C=N/N(C)C(=O)CSc2cc(C)nc3ccccc23)cc(OC)c1OC.
What is the InChIKey of N-methyl-2-(2-methylquinolin-4-yl)sulfanyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide?
The InChIKey is XOGNRAFJUFXOFP-ZMOGYAJESA-N. The full InChI is InChI=1S/C23H25N3O4S/c1-15-10-21(17-8-6-7-9-18(17)25-15)31-14-22(27)26(2)24-13-16-11-19(28-3)23(30-5)20(12-16)29-4/h6-13H,14H2,1-5H3/b24-13+.
What are the key properties of N-methyl-2-(2-methylquinolin-4-yl)sulfanyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide?
N-methyl-2-(2-methylquinolin-4-yl)sulfanyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide has a molecular weight of 439.54 g/mol, XLogP of 4.15, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-(2-methylquinolin-4-yl)sulfanyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 56679893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).