N-[(2,5-dimethoxyphenyl)methylideneamino]-2-(6-methoxy-2-methylquinolin-4-yl)sulfanylacetamide

C22H23N3O4S — CID 1130754

IUPACN-[(2,5-dimethoxyphenyl)methylideneamino]-2-(6-methoxy-2-methylquinolin-4-yl)sulfanylacetamide
SMILESCOc1ccc(OC)c(C=NNC(=O)CSc2cc(C)nc3ccc(OC)cc23)c1
InChIInChI=1S/C22H23N3O4S/c1-14-9-21(18-11-17(28-3)5-7-19(18)24-14)30-13-22(26)25-23-12-15-10-16(27-2)6-8-20(15)29-4/h5-12H,13H2,1-4H3,(H,25,26)
InChIKeyZFVVLAIYHBYNTP-UHFFFAOYSA-N
MW425.51 g/mol
LogP3.81
Rot. Bonds8

About N-[(2,5-dimethoxyphenyl)methylideneamino]-2-(6-methoxy-2-methylquinolin-4-yl)sulfanylacetamide

N-[(2,5-dimethoxyphenyl)methylideneamino]-2-(6-methoxy-2-methylquinolin-4-yl)sulfanylacetamide (PubChem CID 1130754) has the molecular formula C22H23N3O4S and a molecular weight of 425.51 g/mol. Its IUPAC name is N-[(2,5-dimethoxyphenyl)methylideneamino]-2-(6-methoxy-2-methylquinolin-4-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[(2,5-dimethoxyphenyl)methylideneamino]-2-(6-methoxy-2-methylquinolin-4-yl)sulfanylacetamide
PubChem CID1130754
Molecular FormulaC22H23N3O4S
Molecular Weight425.51 g/mol
Exact Mass425.14
IUPAC NameN-[(2,5-dimethoxyphenyl)methylideneamino]-2-(6-methoxy-2-methylquinolin-4-yl)sulfanylacetamide
SMILESCOc1ccc(OC)c(C=NNC(=O)CSc2cc(C)nc3ccc(OC)cc23)c1
InChIInChI=1S/C22H23N3O4S/c1-14-9-21(18-11-17(28-3)5-7-19(18)24-14)30-13-22(26)25-23-12-15-10-16(27-2)6-8-20(15)29-4/h5-12H,13H2,1-4H3,(H,25,26)
InChIKeyZFVVLAIYHBYNTP-UHFFFAOYSA-N
XLogP3.81
TPSA82.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 53.81
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'}

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Related Compounds

N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(6-methoxy-2-methylquinolin-4-yl)sulfanylacetamide
CID 135468605
N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-2-(6-methoxy-2-methylquinolin-4-yl)sulfanylacetamide
CID 136791930
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-(6-methoxy-2-methylquinolin-4-yl)sulfanylacetyl]-2-(4-methylphenoxy)acetohydrazide
CID 3168482
ethyl 2-[[2-(6-methoxy-2-methylquinolin-4-yl)sulfanylacetyl]amino]acetate
CID 3168833
N'-[2-(6-methoxy-2-methylquinolin-4-yl)sulfanylacetyl]-2-phenoxyacetohydrazide
CID 3168483
propan-2-yl 2-(6-methoxy-2-methylquinolin-4-yl)sulfanylacetate
CID 864465
2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2,5-dimethoxyphenyl)methylideneamino]acetamide
CID 3760430
2-(2,6-dimethylquinolin-4-yl)sulfanyl-N-[(2-ethoxynaphthalen-1-yl)methylideneamino]acetamide
CID 3141496
N-[(4-bromophenyl)methylideneamino]-2-(2,6-dimethylquinolin-4-yl)sulfanylacetamide
CID 3141494
4-[(Z)-[[2-(2,6-dimethylquinolin-4-yl)sulfanylacetyl]hydrazinylidene]methyl]benzoic acid
CID 5433692

Frequently Asked Questions

What is the IUPAC name of N-[(2,5-dimethoxyphenyl)methylideneamino]-2-(6-methoxy-2-methylquinolin-4-yl)sulfanylacetamide?
The IUPAC name of N-[(2,5-dimethoxyphenyl)methylideneamino]-2-(6-methoxy-2-methylquinolin-4-yl)sulfanylacetamide (CID 1130754) is N-[(2,5-dimethoxyphenyl)methylideneamino]-2-(6-methoxy-2-methylquinolin-4-yl)sulfanylacetamide.
What is the SMILES notation for N-[(2,5-dimethoxyphenyl)methylideneamino]-2-(6-methoxy-2-methylquinolin-4-yl)sulfanylacetamide?
The canonical SMILES for N-[(2,5-dimethoxyphenyl)methylideneamino]-2-(6-methoxy-2-methylquinolin-4-yl)sulfanylacetamide is COc1ccc(OC)c(C=NNC(=O)CSc2cc(C)nc3ccc(OC)cc23)c1.
What is the InChIKey of N-[(2,5-dimethoxyphenyl)methylideneamino]-2-(6-methoxy-2-methylquinolin-4-yl)sulfanylacetamide?
The InChIKey is ZFVVLAIYHBYNTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4S/c1-14-9-21(18-11-17(28-3)5-7-19(18)24-14)30-13-22(26)25-23-12-15-10-16(27-2)6-8-20(15)29-4/h5-12H,13H2,1-4H3,(H,25,26).
What are the key properties of N-[(2,5-dimethoxyphenyl)methylideneamino]-2-(6-methoxy-2-methylquinolin-4-yl)sulfanylacetamide?
N-[(2,5-dimethoxyphenyl)methylideneamino]-2-(6-methoxy-2-methylquinolin-4-yl)sulfanylacetamide has a molecular weight of 425.51 g/mol, XLogP of 3.81, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-dimethoxyphenyl)methylideneamino]-2-(6-methoxy-2-methylquinolin-4-yl)sulfanylacetamide is sourced from PubChem (CID 1130754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).