2-[[5-[[5-bromo-6-(4-propan-2-ylphenoxy)-3-pyridinyl]-sulfinoamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid

C26H27BrN2O6S — CID 66619075

About 2-[[5-[[5-bromo-6-(4-propan-2-ylphenoxy)-3-pyridinyl]-sulfinoamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid

2-[[5-[[5-bromo-6-(4-propan-2-ylphenoxy)-3-pyridinyl]-sulfinoamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid (PubChem CID 66619075) has the molecular formula C26H27BrN2O6S and a molecular weight of 575.48 g/mol. Its IUPAC name is 2-[[5-[[5-bromo-6-(4-propan-2-ylphenoxy)-3-pyridinyl]-sulfinoamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid.

Molecular Properties

• Compound Name: 2-[[5-[[5-bromo-6-(4-propan-2-ylphenoxy)-3-pyridinyl]-sulfinoamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
• PubChem CID: 66619075
• Molecular Formula: C26H27BrN2O6S
• Molecular Weight: 575.48 g/mol
• Exact Mass: 574.08
• IUPAC Name: 2-[[5-[[5-bromo-6-(4-propan-2-ylphenoxy)-3-pyridinyl]-sulfinoamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
• SMILES: CC(C)c1ccc(Oc2ncc(N(C3CCCc4c(OCC(=O)O)cccc43)S(=O)O)cc2Br)cc1
• InChI: InChI=1S/C26H27BrN2O6S/c1-16(2)17-9-11-19(12-10-17)35-26-22(27)13-18(14-28-26)29(36(32)33)23-7-3-6-21-20(23)5-4-8-24(21)34-15-25(30)31/h4-5,8-14,16,23H,3,6-7,15H2,1-2H3,(H,30,31)(H,32,33)
• InChIKey: FGLBBLNJGKXZSF-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 109.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.48
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[[5-bromo-6-(4-propan-2-ylphenoxy)-3-pyridinyl]-sulfinoamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?

The IUPAC name of 2-[[5-[[5-bromo-6-(4-propan-2-ylphenoxy)-3-pyridinyl]-sulfinoamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid (CID 66619075) is 2-[[5-[[5-bromo-6-(4-propan-2-ylphenoxy)-3-pyridinyl]-sulfinoamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid.

What is the SMILES notation for 2-[[5-[[5-bromo-6-(4-propan-2-ylphenoxy)-3-pyridinyl]-sulfinoamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?

The canonical SMILES for 2-[[5-[[5-bromo-6-(4-propan-2-ylphenoxy)-3-pyridinyl]-sulfinoamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid is CC(C)c1ccc(Oc2ncc(N(C3CCCc4c(OCC(=O)O)cccc43)S(=O)O)cc2Br)cc1.

What is the InChIKey of 2-[[5-[[5-bromo-6-(4-propan-2-ylphenoxy)-3-pyridinyl]-sulfinoamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?

The InChIKey is FGLBBLNJGKXZSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27BrN2O6S/c1-16(2)17-9-11-19(12-10-17)35-26-22(27)13-18(14-28-26)29(36(32)33)23-7-3-6-21-20(23)5-4-8-24(21)34-15-25(30)31/h4-5,8-14,16,23H,3,6-7,15H2,1-2H3,(H,30,31)(H,32,33).

What are the key properties of 2-[[5-[[5-bromo-6-(4-propan-2-ylphenoxy)-3-pyridinyl]-sulfinoamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?

2-[[5-[[5-bromo-6-(4-propan-2-ylphenoxy)-3-pyridinyl]-sulfinoamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid has a molecular weight of 575.48 g/mol, XLogP of 6.24, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[[5-bromo-6-(4-propan-2-ylphenoxy)-3-pyridinyl]-sulfinoamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid is sourced from PubChem (CID 66619075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).