ethyl 5-[6-[2-(4,4-diethyl-7-hexyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyridazin-3-yl]pentanoate

C32H44N2O2S — CID 18322154

About ethyl 5-[6-[2-(4,4-diethyl-7-hexyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyridazin-3-yl]pentanoate

ethyl 5-[6-[2-(4,4-diethyl-7-hexyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyridazin-3-yl]pentanoate (PubChem CID 18322154) has the molecular formula C32H44N2O2S and a molecular weight of 520.78 g/mol. Its IUPAC name is ethyl 5-[6-[2-(4,4-diethyl-7-hexyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyridazin-3-yl]pentanoate.

Molecular Properties

• Compound Name: ethyl 5-[6-[2-(4,4-diethyl-7-hexyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyridazin-3-yl]pentanoate
• PubChem CID: 18322154
• Molecular Formula: C32H44N2O2S
• Molecular Weight: 520.78 g/mol
• Exact Mass: 520.31
• IUPAC Name: ethyl 5-[6-[2-(4,4-diethyl-7-hexyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyridazin-3-yl]pentanoate
• SMILES: CCCCCCc1cc2c(cc1C#Cc1ccc(CCCCC(=O)OCC)nn1)C(CC)(CC)CCS2
• InChI: InChI=1S/C32H44N2O2S/c1-5-9-10-11-14-25-24-30-29(32(6-2,7-3)21-22-37-30)23-26(25)17-18-28-20-19-27(33-34-28)15-12-13-16-31(35)36-8-4/h19-20,23-24H,5-16,21-22H2,1-4H3
• InChIKey: JVEYNSAQHHDHRE-UHFFFAOYSA-N
• XLogP: 7.83
• TPSA: 52.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.78
LogP ≤ 5	7.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 5-[6-[2-(4,4-diethyl-7-hexyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyridazin-3-yl]pentanoate?

The IUPAC name of ethyl 5-[6-[2-(4,4-diethyl-7-hexyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyridazin-3-yl]pentanoate (CID 18322154) is ethyl 5-[6-[2-(4,4-diethyl-7-hexyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyridazin-3-yl]pentanoate.

What is the SMILES notation for ethyl 5-[6-[2-(4,4-diethyl-7-hexyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyridazin-3-yl]pentanoate?

The canonical SMILES for ethyl 5-[6-[2-(4,4-diethyl-7-hexyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyridazin-3-yl]pentanoate is CCCCCCc1cc2c(cc1C#Cc1ccc(CCCCC(=O)OCC)nn1)C(CC)(CC)CCS2.

What is the InChIKey of ethyl 5-[6-[2-(4,4-diethyl-7-hexyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyridazin-3-yl]pentanoate?

The InChIKey is JVEYNSAQHHDHRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N2O2S/c1-5-9-10-11-14-25-24-30-29(32(6-2,7-3)21-22-37-30)23-26(25)17-18-28-20-19-27(33-34-28)15-12-13-16-31(35)36-8-4/h19-20,23-24H,5-16,21-22H2,1-4H3.

What are the key properties of ethyl 5-[6-[2-(4,4-diethyl-7-hexyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyridazin-3-yl]pentanoate?

ethyl 5-[6-[2-(4,4-diethyl-7-hexyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyridazin-3-yl]pentanoate has a molecular weight of 520.78 g/mol, XLogP of 7.83, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[6-[2-(4,4-diethyl-7-hexyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyridazin-3-yl]pentanoate is sourced from PubChem (CID 18322154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).