2-[6-[2-(7-hexyl-2,2,4,4-tetramethyl-3H-thiochromen-6-yl)ethynyl]pyridazin-3-yl]acetic acid

C27H34N2O2S — CID 22903931

About 2-[6-[2-(7-hexyl-2,2,4,4-tetramethyl-3H-thiochromen-6-yl)ethynyl]pyridazin-3-yl]acetic acid

2-[6-[2-(7-hexyl-2,2,4,4-tetramethyl-3H-thiochromen-6-yl)ethynyl]pyridazin-3-yl]acetic acid (PubChem CID 22903931) has the molecular formula C27H34N2O2S and a molecular weight of 450.65 g/mol. Its IUPAC name is 2-[6-[2-(7-hexyl-2,2,4,4-tetramethyl-3H-thiochromen-6-yl)ethynyl]pyridazin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[6-[2-(7-hexyl-2,2,4,4-tetramethyl-3H-thiochromen-6-yl)ethynyl]pyridazin-3-yl]acetic acid
• PubChem CID: 22903931
• Molecular Formula: C27H34N2O2S
• Molecular Weight: 450.65 g/mol
• Exact Mass: 450.23
• IUPAC Name: 2-[6-[2-(7-hexyl-2,2,4,4-tetramethyl-3H-thiochromen-6-yl)ethynyl]pyridazin-3-yl]acetic acid
• SMILES: CCCCCCc1cc2c(cc1C#Cc1ccc(CC(=O)O)nn1)C(C)(C)CC(C)(C)S2
• InChI: InChI=1S/C27H34N2O2S/c1-6-7-8-9-10-19-16-24-23(26(2,3)18-27(4,5)32-24)15-20(19)11-12-21-13-14-22(29-28-21)17-25(30)31/h13-16H,6-10,17-18H2,1-5H3,(H,30,31)
• InChIKey: OCMUQZLZKAOXDT-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 63.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.65
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 2-[6-[2-(7-hexyl-2,2,4,4-tetramethyl-3H-thiochromen-6-yl)ethynyl]pyridazin-3-yl]acetic acid?

The IUPAC name of 2-[6-[2-(7-hexyl-2,2,4,4-tetramethyl-3H-thiochromen-6-yl)ethynyl]pyridazin-3-yl]acetic acid (CID 22903931) is 2-[6-[2-(7-hexyl-2,2,4,4-tetramethyl-3H-thiochromen-6-yl)ethynyl]pyridazin-3-yl]acetic acid.

What is the SMILES notation for 2-[6-[2-(7-hexyl-2,2,4,4-tetramethyl-3H-thiochromen-6-yl)ethynyl]pyridazin-3-yl]acetic acid?

The canonical SMILES for 2-[6-[2-(7-hexyl-2,2,4,4-tetramethyl-3H-thiochromen-6-yl)ethynyl]pyridazin-3-yl]acetic acid is CCCCCCc1cc2c(cc1C#Cc1ccc(CC(=O)O)nn1)C(C)(C)CC(C)(C)S2.

What is the InChIKey of 2-[6-[2-(7-hexyl-2,2,4,4-tetramethyl-3H-thiochromen-6-yl)ethynyl]pyridazin-3-yl]acetic acid?

The InChIKey is OCMUQZLZKAOXDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O2S/c1-6-7-8-9-10-19-16-24-23(26(2,3)18-27(4,5)32-24)15-20(19)11-12-21-13-14-22(29-28-21)17-25(30)31/h13-16H,6-10,17-18H2,1-5H3,(H,30,31).

What are the key properties of 2-[6-[2-(7-hexyl-2,2,4,4-tetramethyl-3H-thiochromen-6-yl)ethynyl]pyridazin-3-yl]acetic acid?

2-[6-[2-(7-hexyl-2,2,4,4-tetramethyl-3H-thiochromen-6-yl)ethynyl]pyridazin-3-yl]acetic acid has a molecular weight of 450.65 g/mol, XLogP of 6.18, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[2-(7-hexyl-2,2,4,4-tetramethyl-3H-thiochromen-6-yl)ethynyl]pyridazin-3-yl]acetic acid is sourced from PubChem (CID 22903931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).