N-[(E)-(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2-(4-methoxyphenyl)sulfanylacetamide

C25H32FN3O2S — CID 50863222

About N-[(E)-(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2-(4-methoxyphenyl)sulfanylacetamide

N-[(E)-(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2-(4-methoxyphenyl)sulfanylacetamide (PubChem CID 50863222) has the molecular formula C25H32FN3O2S and a molecular weight of 457.62 g/mol. Its IUPAC name is N-[(E)-(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2-(4-methoxyphenyl)sulfanylacetamide.

Molecular Properties

• Compound Name: N-[(E)-(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2-(4-methoxyphenyl)sulfanylacetamide
• PubChem CID: 50863222
• Molecular Formula: C25H32FN3O2S
• Molecular Weight: 457.62 g/mol
• Exact Mass: 457.22
• IUPAC Name: N-[(E)-(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2-(4-methoxyphenyl)sulfanylacetamide
• SMILES: CCCN1c2cc(F)c(/C=N/NC(=O)CSc3ccc(OC)cc3)cc2C(C)CC1(C)C
• InChI: InChI=1S/C25H32FN3O2S/c1-6-11-29-23-13-22(26)18(12-21(23)17(2)14-25(29,3)4)15-27-28-24(30)16-32-20-9-7-19(31-5)8-10-20/h7-10,12-13,15,17H,6,11,14,16H2,1-5H3,(H,28,30)/b27-15+
• InChIKey: UCZOQYRHYOEYNS-JFLMPSFJSA-N
• XLogP: 5.58
• TPSA: 53.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.62
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2-(4-methoxyphenyl)sulfanylacetamide?

The IUPAC name of N-[(E)-(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2-(4-methoxyphenyl)sulfanylacetamide (CID 50863222) is N-[(E)-(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2-(4-methoxyphenyl)sulfanylacetamide.

What is the SMILES notation for N-[(E)-(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2-(4-methoxyphenyl)sulfanylacetamide?

The canonical SMILES for N-[(E)-(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2-(4-methoxyphenyl)sulfanylacetamide is CCCN1c2cc(F)c(/C=N/NC(=O)CSc3ccc(OC)cc3)cc2C(C)CC1(C)C.

What is the InChIKey of N-[(E)-(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2-(4-methoxyphenyl)sulfanylacetamide?

The InChIKey is UCZOQYRHYOEYNS-JFLMPSFJSA-N. The full InChI is InChI=1S/C25H32FN3O2S/c1-6-11-29-23-13-22(26)18(12-21(23)17(2)14-25(29,3)4)15-27-28-24(30)16-32-20-9-7-19(31-5)8-10-20/h7-10,12-13,15,17H,6,11,14,16H2,1-5H3,(H,28,30)/b27-15+.

What are the key properties of N-[(E)-(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2-(4-methoxyphenyl)sulfanylacetamide?

N-[(E)-(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2-(4-methoxyphenyl)sulfanylacetamide has a molecular weight of 457.62 g/mol, XLogP of 5.58, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2-(4-methoxyphenyl)sulfanylacetamide is sourced from PubChem (CID 50863222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).