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

C24H30ClN3O2S — CID 50861202

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

N-[(E)-(7-chloro-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2-(4-methoxyphenyl)sulfanylacetamide (PubChem CID 50861202) has the molecular formula C24H30ClN3O2S and a molecular weight of 460.04 g/mol. Its IUPAC name is N-[(E)-(7-chloro-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2-(4-methoxyphenyl)sulfanylacetamide.

Molecular Properties

• Compound Name: N-[(E)-(7-chloro-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2-(4-methoxyphenyl)sulfanylacetamide
• PubChem CID: 50861202
• Molecular Formula: C24H30ClN3O2S
• Molecular Weight: 460.04 g/mol
• Exact Mass: 459.17
• IUPAC Name: N-[(E)-(7-chloro-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2-(4-methoxyphenyl)sulfanylacetamide
• SMILES: CCN1c2cc(Cl)c(/C=N/NC(=O)CSc3ccc(OC)cc3)cc2C(C)CC1(C)C
• InChI: InChI=1S/C24H30ClN3O2S/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/h7-12,14,16H,6,13,15H2,1-5H3,(H,27,29)/b26-14+
• InChIKey: FMFPMXVBRWKKIO-VULFUBBASA-N
• XLogP: 5.70
• TPSA: 53.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.04
LogP ≤ 5	5.70
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-chloro-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2-(4-methoxyphenyl)sulfanylacetamide?

The IUPAC name of N-[(E)-(7-chloro-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2-(4-methoxyphenyl)sulfanylacetamide (CID 50861202) is N-[(E)-(7-chloro-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2-(4-methoxyphenyl)sulfanylacetamide.

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

The canonical SMILES for N-[(E)-(7-chloro-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2-(4-methoxyphenyl)sulfanylacetamide is CCN1c2cc(Cl)c(/C=N/NC(=O)CSc3ccc(OC)cc3)cc2C(C)CC1(C)C.

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

The InChIKey is FMFPMXVBRWKKIO-VULFUBBASA-N. The full InChI is InChI=1S/C24H30ClN3O2S/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/h7-12,14,16H,6,13,15H2,1-5H3,(H,27,29)/b26-14+.

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

N-[(E)-(7-chloro-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2-(4-methoxyphenyl)sulfanylacetamide has a molecular weight of 460.04 g/mol, XLogP of 5.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-(7-chloro-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2-(4-methoxyphenyl)sulfanylacetamide is sourced from PubChem (CID 50861202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).