5-[5-[2-(7-hexylsulfanyl-2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]pyrimidin-2-yl]heptanoic acid

C32H44N2O3S — CID 67789349

About 5-[5-[2-(7-hexylsulfanyl-2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]pyrimidin-2-yl]heptanoic acid

5-[5-[2-(7-hexylsulfanyl-2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]pyrimidin-2-yl]heptanoic acid (PubChem CID 67789349) has the molecular formula C32H44N2O3S and a molecular weight of 536.78 g/mol. Its IUPAC name is 5-[5-[2-(7-hexylsulfanyl-2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]pyrimidin-2-yl]heptanoic acid.

Molecular Properties

• Compound Name: 5-[5-[2-(7-hexylsulfanyl-2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]pyrimidin-2-yl]heptanoic acid
• PubChem CID: 67789349
• Molecular Formula: C32H44N2O3S
• Molecular Weight: 536.78 g/mol
• Exact Mass: 536.31
• IUPAC Name: 5-[5-[2-(7-hexylsulfanyl-2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]pyrimidin-2-yl]heptanoic acid
• SMILES: CCCCCCSc1cc2c(cc1C#Cc1cnc(C(CC)CCCC(=O)O)nc1)C(C)(C)CC(C)(C)O2
• InChI: InChI=1S/C32H44N2O3S/c1-7-9-10-11-17-38-28-19-27-26(31(3,4)22-32(5,6)37-27)18-25(28)16-15-23-20-33-30(34-21-23)24(8-2)13-12-14-29(35)36/h18-21,24H,7-14,17,22H2,1-6H3,(H,35,36)
• InChIKey: RBQYRBBDAKIFAC-UHFFFAOYSA-N
• XLogP: 8.14
• TPSA: 72.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.78
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	1
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 5-[5-[2-(7-hexylsulfanyl-2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]pyrimidin-2-yl]heptanoic acid?

The IUPAC name of 5-[5-[2-(7-hexylsulfanyl-2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]pyrimidin-2-yl]heptanoic acid (CID 67789349) is 5-[5-[2-(7-hexylsulfanyl-2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]pyrimidin-2-yl]heptanoic acid.

What is the SMILES notation for 5-[5-[2-(7-hexylsulfanyl-2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]pyrimidin-2-yl]heptanoic acid?

The canonical SMILES for 5-[5-[2-(7-hexylsulfanyl-2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]pyrimidin-2-yl]heptanoic acid is CCCCCCSc1cc2c(cc1C#Cc1cnc(C(CC)CCCC(=O)O)nc1)C(C)(C)CC(C)(C)O2.

What is the InChIKey of 5-[5-[2-(7-hexylsulfanyl-2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]pyrimidin-2-yl]heptanoic acid?

The InChIKey is RBQYRBBDAKIFAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N2O3S/c1-7-9-10-11-17-38-28-19-27-26(31(3,4)22-32(5,6)37-27)18-25(28)16-15-23-20-33-30(34-21-23)24(8-2)13-12-14-29(35)36/h18-21,24H,7-14,17,22H2,1-6H3,(H,35,36).

What are the key properties of 5-[5-[2-(7-hexylsulfanyl-2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]pyrimidin-2-yl]heptanoic acid?

5-[5-[2-(7-hexylsulfanyl-2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]pyrimidin-2-yl]heptanoic acid has a molecular weight of 536.78 g/mol, XLogP of 8.14, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[2-(7-hexylsulfanyl-2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]pyrimidin-2-yl]heptanoic acid is sourced from PubChem (CID 67789349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).