N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide

C20H18FN3O2S — CID 56663512

IUPACN-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide
SMILESCOc1cc(/C=N/NC(=O)CSc2cc(C)nc3ccccc23)ccc1F
InChIInChI=1S/C20H18FN3O2S/c1-13-9-19(15-5-3-4-6-17(15)23-13)27-12-20(25)24-22-11-14-7-8-16(21)18(10-14)26-2/h3-11H,12H2,1-2H3,(H,24,25)/b22-11+
InChIKeyKSQRUIRRRDSKGA-SSDVNMTOSA-N
MW383.45 g/mol
LogP3.93
Rot. Bonds6

About N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide

N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide (PubChem CID 56663512) has the molecular formula C20H18FN3O2S and a molecular weight of 383.45 g/mol. Its IUPAC name is N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide
PubChem CID56663512
Molecular FormulaC20H18FN3O2S
Molecular Weight383.45 g/mol
Exact Mass383.11
IUPAC NameN-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide
SMILESCOc1cc(/C=N/NC(=O)CSc2cc(C)nc3ccccc23)ccc1F
InChIInChI=1S/C20H18FN3O2S/c1-13-9-19(15-5-3-4-6-17(15)23-13)27-12-20(25)24-22-11-14-7-8-16(21)18(10-14)26-2/h3-11H,12H2,1-2H3,(H,24,25)/b22-11+
InChIKeyKSQRUIRRRDSKGA-SSDVNMTOSA-N
XLogP3.93
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

3-(2,7-Dimethoxyacridin-9-ylthio)propan-1-amine
CID 53390843
(Quinolin-2-ylsulfanyl)-acetic acid (4-hydroxy-benzylidene)-hydrazide
CID 135403117
N'-[(1E)-(2-hydroxyphenyl)methylene]-2-(quinolin-2-ylthio)acetohydrazide
CID 135603957
Acetic acid, 2-[(6-methoxy-4-methyl-2-quinolinyl)thio]-, hydrazide
CID 944480
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
N-(4-methoxyphenyl)-3-(2-quinolinylthio)propanamide
CID 890011
2-(6-Methoxy-2-methyl-quinolin-4-ylsulfanyl)-N-(2,4,6-trimethyl-phenyl)-acetamide
CID 1143752
N-(2,6-dimethylphenyl)-2-[(6-methoxy-2-methyl-4-quinolinyl)thio]acetamide
CID 1162986
CID 3141521
CID 3141521
6-methoxy-2-methyl-N-(thiophen-2-ylmethylideneamino)quinolin-4-amine
CID 3141524

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide?
The IUPAC name of N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide (CID 56663512) is N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide.
What is the SMILES notation for N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide?
The canonical SMILES for N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide is COc1cc(/C=N/NC(=O)CSc2cc(C)nc3ccccc23)ccc1F.
What is the InChIKey of N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide?
The InChIKey is KSQRUIRRRDSKGA-SSDVNMTOSA-N. The full InChI is InChI=1S/C20H18FN3O2S/c1-13-9-19(15-5-3-4-6-17(15)23-13)27-12-20(25)24-22-11-14-7-8-16(21)18(10-14)26-2/h3-11H,12H2,1-2H3,(H,24,25)/b22-11+.
What are the key properties of N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide?
N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide has a molecular weight of 383.45 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide is sourced from PubChem (CID 56663512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).