ethyl 2-[6-[2-(7-hexylsulfanyl-4,4-dimethyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]acetate

C27H34N2O3S — CID 57264326

About ethyl 2-[6-[2-(7-hexylsulfanyl-4,4-dimethyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]acetate

ethyl 2-[6-[2-(7-hexylsulfanyl-4,4-dimethyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]acetate (PubChem CID 57264326) has the molecular formula C27H34N2O3S and a molecular weight of 466.65 g/mol. Its IUPAC name is ethyl 2-[6-[2-(7-hexylsulfanyl-4,4-dimethyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[6-[2-(7-hexylsulfanyl-4,4-dimethyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]acetate
• PubChem CID: 57264326
• Molecular Formula: C27H34N2O3S
• Molecular Weight: 466.65 g/mol
• Exact Mass: 466.23
• IUPAC Name: ethyl 2-[6-[2-(7-hexylsulfanyl-4,4-dimethyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]acetate
• SMILES: CCCCCCSc1cc2c(cc1C#Cc1ccc(CC(=O)OCC)nn1)C(C)(C)CCO2
• InChI: InChI=1S/C27H34N2O3S/c1-5-7-8-9-16-33-25-19-24-23(27(3,4)14-15-32-24)17-20(25)10-11-21-12-13-22(29-28-21)18-26(30)31-6-2/h12-13,17,19H,5-9,14-16,18H2,1-4H3
• InChIKey: QBBJFXXRBFFQRI-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 61.31 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.65
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-[2-(7-hexylsulfanyl-4,4-dimethyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]acetate?

The IUPAC name of ethyl 2-[6-[2-(7-hexylsulfanyl-4,4-dimethyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]acetate (CID 57264326) is ethyl 2-[6-[2-(7-hexylsulfanyl-4,4-dimethyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]acetate.

What is the SMILES notation for ethyl 2-[6-[2-(7-hexylsulfanyl-4,4-dimethyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]acetate?

The canonical SMILES for ethyl 2-[6-[2-(7-hexylsulfanyl-4,4-dimethyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]acetate is CCCCCCSc1cc2c(cc1C#Cc1ccc(CC(=O)OCC)nn1)C(C)(C)CCO2.

What is the InChIKey of ethyl 2-[6-[2-(7-hexylsulfanyl-4,4-dimethyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]acetate?

The InChIKey is QBBJFXXRBFFQRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O3S/c1-5-7-8-9-16-33-25-19-24-23(27(3,4)14-15-32-24)17-20(25)10-11-21-12-13-22(29-28-21)18-26(30)31-6-2/h12-13,17,19H,5-9,14-16,18H2,1-4H3.

What are the key properties of ethyl 2-[6-[2-(7-hexylsulfanyl-4,4-dimethyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]acetate?

ethyl 2-[6-[2-(7-hexylsulfanyl-4,4-dimethyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]acetate has a molecular weight of 466.65 g/mol, XLogP of 5.71, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[6-[2-(7-hexylsulfanyl-4,4-dimethyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]acetate is sourced from PubChem (CID 57264326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).