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

C28H35NO2S — CID 67714767

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

2-[6-[2-(7-hexyl-2,2,4,4-tetramethyl-3H-thiochromen-6-yl)ethynyl]-3-pyridinyl]acetic acid (PubChem CID 67714767) has the molecular formula C28H35NO2S and a molecular weight of 449.66 g/mol. Its IUPAC name is 2-[6-[2-(7-hexyl-2,2,4,4-tetramethyl-3H-thiochromen-6-yl)ethynyl]-3-pyridinyl]acetic acid.

Molecular Properties

• Compound Name: 2-[6-[2-(7-hexyl-2,2,4,4-tetramethyl-3H-thiochromen-6-yl)ethynyl]-3-pyridinyl]acetic acid
• PubChem CID: 67714767
• Molecular Formula: C28H35NO2S
• Molecular Weight: 449.66 g/mol
• Exact Mass: 449.24
• IUPAC Name: 2-[6-[2-(7-hexyl-2,2,4,4-tetramethyl-3H-thiochromen-6-yl)ethynyl]-3-pyridinyl]acetic acid
• SMILES: CCCCCCc1cc2c(cc1C#Cc1ccc(CC(=O)O)cn1)C(C)(C)CC(C)(C)S2
• InChI: InChI=1S/C28H35NO2S/c1-6-7-8-9-10-21-17-25-24(27(2,3)19-28(4,5)32-25)16-22(21)12-14-23-13-11-20(18-29-23)15-26(30)31/h11,13,16-18H,6-10,15,19H2,1-5H3,(H,30,31)
• InChIKey: FUWCLDNEQYXSJY-UHFFFAOYSA-N
• XLogP: 6.78
• TPSA: 50.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.66
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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]-3-pyridinyl]acetic acid?

The IUPAC name of 2-[6-[2-(7-hexyl-2,2,4,4-tetramethyl-3H-thiochromen-6-yl)ethynyl]-3-pyridinyl]acetic acid (CID 67714767) is 2-[6-[2-(7-hexyl-2,2,4,4-tetramethyl-3H-thiochromen-6-yl)ethynyl]-3-pyridinyl]acetic acid.

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

The canonical SMILES for 2-[6-[2-(7-hexyl-2,2,4,4-tetramethyl-3H-thiochromen-6-yl)ethynyl]-3-pyridinyl]acetic acid is CCCCCCc1cc2c(cc1C#Cc1ccc(CC(=O)O)cn1)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]-3-pyridinyl]acetic acid?

The InChIKey is FUWCLDNEQYXSJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35NO2S/c1-6-7-8-9-10-21-17-25-24(27(2,3)19-28(4,5)32-25)16-22(21)12-14-23-13-11-20(18-29-23)15-26(30)31/h11,13,16-18H,6-10,15,19H2,1-5H3,(H,30,31).

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

2-[6-[2-(7-hexyl-2,2,4,4-tetramethyl-3H-thiochromen-6-yl)ethynyl]-3-pyridinyl]acetic acid has a molecular weight of 449.66 g/mol, XLogP of 6.78, 7 rotatable bonds, 1 hydrogen bond donors, and 3 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]-3-pyridinyl]acetic acid is sourced from PubChem (CID 67714767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).