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

C23H25N3O3S — CID 56676586

IUPACN-[(E)-(4-methoxy-3-propan-2-yloxyphenyl)methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide
SMILESCOc1ccc(/C=N/NC(=O)CSc2cc(C)nc3ccccc23)cc1OC(C)C
InChIInChI=1S/C23H25N3O3S/c1-15(2)29-21-12-17(9-10-20(21)28-4)13-24-26-23(27)14-30-22-11-16(3)25-19-8-6-5-7-18(19)22/h5-13,15H,14H2,1-4H3,(H,26,27)/b24-13+
InChIKeyLXHOXYJCLDXORY-ZMOGYAJESA-N
MW423.54 g/mol
LogP4.58
Rot. Bonds8

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

N-[(E)-(4-methoxy-3-propan-2-yloxyphenyl)methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide (PubChem CID 56676586) has the molecular formula C23H25N3O3S and a molecular weight of 423.54 g/mol. Its IUPAC name is N-[(E)-(4-methoxy-3-propan-2-yloxyphenyl)methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[(E)-(4-methoxy-3-propan-2-yloxyphenyl)methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide
PubChem CID56676586
Molecular FormulaC23H25N3O3S
Molecular Weight423.54 g/mol
Exact Mass423.16
IUPAC NameN-[(E)-(4-methoxy-3-propan-2-yloxyphenyl)methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide
SMILESCOc1ccc(/C=N/NC(=O)CSc2cc(C)nc3ccccc23)cc1OC(C)C
InChIInChI=1S/C23H25N3O3S/c1-15(2)29-21-12-17(9-10-20(21)28-4)13-24-26-23(27)14-30-22-11-16(3)25-19-8-6-5-7-18(19)22/h5-13,15H,14H2,1-4H3,(H,26,27)/b24-13+
InChIKeyLXHOXYJCLDXORY-ZMOGYAJESA-N
XLogP4.58
TPSA72.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 54.58
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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Related Compounds

N-[(E)-(3-methoxy-4-propoxyphenyl)methylideneamino]-2-pyridin-2-ylsulfanylacetamide
CID 6884666
N-[(E)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-pyridin-2-ylsulfanylacetamide
CID 6884719
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(quinolin-8-ylsulfanyl)acetamide
CID 1103381
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
p-Tolyloxy-acetic acid N'-[2-(6-methoxy-2-methyl-quinolin-4-ylsulfanyl)-acetyl]-hydrazide
CID 3168482
Phenoxy-acetic acid N'-[2-(6-methoxy-2-methyl-quinolin-4-ylsulfanyl)-acetyl]-hydrazide
CID 3168483
2-(quinolin-2-ylsulfanyl)-N'-[(E)-(3,4,5-trimethoxyphenyl)methylidene]acetohydrazide
CID 6898499
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
(6-Methoxy-2-methyl-quinolin-4-ylsulfanyl)-acetic acid (2-methoxy-naphthalen-1-ylmethylene)-hydrazide
CID 9564538

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-methoxy-3-propan-2-yloxyphenyl)methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide?
The IUPAC name of N-[(E)-(4-methoxy-3-propan-2-yloxyphenyl)methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide (CID 56676586) is N-[(E)-(4-methoxy-3-propan-2-yloxyphenyl)methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide.
What is the SMILES notation for N-[(E)-(4-methoxy-3-propan-2-yloxyphenyl)methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide?
The canonical SMILES for N-[(E)-(4-methoxy-3-propan-2-yloxyphenyl)methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide is COc1ccc(/C=N/NC(=O)CSc2cc(C)nc3ccccc23)cc1OC(C)C.
What is the InChIKey of N-[(E)-(4-methoxy-3-propan-2-yloxyphenyl)methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide?
The InChIKey is LXHOXYJCLDXORY-ZMOGYAJESA-N. The full InChI is InChI=1S/C23H25N3O3S/c1-15(2)29-21-12-17(9-10-20(21)28-4)13-24-26-23(27)14-30-22-11-16(3)25-19-8-6-5-7-18(19)22/h5-13,15H,14H2,1-4H3,(H,26,27)/b24-13+.
What are the key properties of N-[(E)-(4-methoxy-3-propan-2-yloxyphenyl)methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide?
N-[(E)-(4-methoxy-3-propan-2-yloxyphenyl)methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide has a molecular weight of 423.54 g/mol, XLogP of 4.58, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-methoxy-3-propan-2-yloxyphenyl)methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide is sourced from PubChem (CID 56676586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).