N-[(E)-(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylideneamino]-2-(4-methoxyphenyl)sulfanylacetamide

C24H28FN3O2S — CID 50867546

IUPACN-[(E)-(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylideneamino]-2-(4-methoxyphenyl)sulfanylacetamide
SMILESCCN1c2cc(F)c(/C=N/NC(=O)CSc3ccc(OC)cc3)cc2C(C)=CC1(C)C
InChIInChI=1S/C24H28FN3O2S/c1-6-28-22-12-21(25)17(11-20(22)16(2)13-24(28,3)4)14-26-27-23(29)15-31-19-9-7-18(30-5)8-10-19/h7-14H,6,15H2,1-5H3,(H,27,29)/b26-14+
InChIKeyHCTDAQKEZHJXMC-VULFUBBASA-N
MW441.57 g/mol
LogP5.10
Rot. Bonds7

About N-[(E)-(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylideneamino]-2-(4-methoxyphenyl)sulfanylacetamide

N-[(E)-(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylideneamino]-2-(4-methoxyphenyl)sulfanylacetamide (PubChem CID 50867546) has the molecular formula C24H28FN3O2S and a molecular weight of 441.57 g/mol. Its IUPAC name is N-[(E)-(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylideneamino]-2-(4-methoxyphenyl)sulfanylacetamide.

Molecular Properties

Compound NameN-[(E)-(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylideneamino]-2-(4-methoxyphenyl)sulfanylacetamide
PubChem CID50867546
Molecular FormulaC24H28FN3O2S
Molecular Weight441.57 g/mol
Exact Mass441.19
IUPAC NameN-[(E)-(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylideneamino]-2-(4-methoxyphenyl)sulfanylacetamide
SMILESCCN1c2cc(F)c(/C=N/NC(=O)CSc3ccc(OC)cc3)cc2C(C)=CC1(C)C
InChIInChI=1S/C24H28FN3O2S/c1-6-28-22-12-21(25)17(11-20(22)16(2)13-24(28,3)4)14-26-27-23(29)15-31-19-9-7-18(30-5)8-10-19/h7-14H,6,15H2,1-5H3,(H,27,29)/b26-14+
InChIKeyHCTDAQKEZHJXMC-VULFUBBASA-N
XLogP5.10
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.57
LogP ≤ 55.10
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'}

Analyze N-[(E)-(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylideneamino]-2-(4-methoxyphenyl)sulfanylacetamide with MolForge

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Related Compounds

N-[(E)-(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylideneamino]-2-(3-methoxyphenyl)acetamide
CID 50867457
2-(4-methoxyphenyl)sulfanyl-N-[(E)-(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)methylideneamino]acetamide
CID 50866004
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-(1-ethyl-7-methoxy-2,2,4-trimethylquinolin-6-yl)methylideneamino]acetamide
CID 50867785
1-(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)-N-(4-methoxyphenyl)methanimine
CID 50867508
1-[(E)-(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylideneamino]-3-(2-methoxyphenyl)urea
CID 50867343
N-[(Z)-(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylideneamino]pyridine-4-carboxamide
CID 50867469
N-[(Z)-(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 50866866
N-[(E)-(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylideneamino]-2-(3-methoxyphenyl)acetamide
CID 50866666
N-[(E)-(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2-(4-methoxyphenyl)sulfanylacetamide
CID 50863222
N-[(E)-(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylideneamino]-2-(4-methoxyphenyl)acetamide
CID 50866424
4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylideneamino]benzamide
CID 50867527
1-[(E)-(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylideneamino]-3-phenylthiourea
CID 50867465

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylideneamino]-2-(4-methoxyphenyl)sulfanylacetamide?
The IUPAC name of N-[(E)-(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylideneamino]-2-(4-methoxyphenyl)sulfanylacetamide (CID 50867546) is N-[(E)-(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylideneamino]-2-(4-methoxyphenyl)sulfanylacetamide.
What is the SMILES notation for N-[(E)-(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylideneamino]-2-(4-methoxyphenyl)sulfanylacetamide?
The canonical SMILES for N-[(E)-(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylideneamino]-2-(4-methoxyphenyl)sulfanylacetamide is CCN1c2cc(F)c(/C=N/NC(=O)CSc3ccc(OC)cc3)cc2C(C)=CC1(C)C.
What is the InChIKey of N-[(E)-(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylideneamino]-2-(4-methoxyphenyl)sulfanylacetamide?
The InChIKey is HCTDAQKEZHJXMC-VULFUBBASA-N. The full InChI is InChI=1S/C24H28FN3O2S/c1-6-28-22-12-21(25)17(11-20(22)16(2)13-24(28,3)4)14-26-27-23(29)15-31-19-9-7-18(30-5)8-10-19/h7-14H,6,15H2,1-5H3,(H,27,29)/b26-14+.
What are the key properties of N-[(E)-(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylideneamino]-2-(4-methoxyphenyl)sulfanylacetamide?
N-[(E)-(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylideneamino]-2-(4-methoxyphenyl)sulfanylacetamide has a molecular weight of 441.57 g/mol, XLogP of 5.10, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylideneamino]-2-(4-methoxyphenyl)sulfanylacetamide is sourced from PubChem (CID 50867546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).