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

C24H20BrN3O6S — CID 67279418

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

2-[[5-[[5-bromo-6-(3-cyanophenoxy)-3-pyridinyl]-sulfinoamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid (PubChem CID 67279418) has the molecular formula C24H20BrN3O6S and a molecular weight of 558.41 g/mol. Its IUPAC name is 2-[[5-[[5-bromo-6-(3-cyanophenoxy)-3-pyridinyl]-sulfinoamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid.

Molecular Properties

• Compound Name: 2-[[5-[[5-bromo-6-(3-cyanophenoxy)-3-pyridinyl]-sulfinoamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
• PubChem CID: 67279418
• Molecular Formula: C24H20BrN3O6S
• Molecular Weight: 558.41 g/mol
• Exact Mass: 557.03
• IUPAC Name: 2-[[5-[[5-bromo-6-(3-cyanophenoxy)-3-pyridinyl]-sulfinoamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
• SMILES: N#Cc1cccc(Oc2ncc(N(C3CCCc4c(OCC(=O)O)cccc43)S(=O)O)cc2Br)c1
• InChI: InChI=1S/C24H20BrN3O6S/c25-20-11-16(13-27-24(20)34-17-5-1-4-15(10-17)12-26)28(35(31)32)21-8-2-7-19-18(21)6-3-9-22(19)33-14-23(29)30/h1,3-6,9-11,13,21H,2,7-8,14H2,(H,29,30)(H,31,32)
• InChIKey: YOUXVEYNWHKPNM-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 132.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.41
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-(3-cyanophenoxy)-3-pyridinyl]-sulfinoamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?

The IUPAC name of 2-[[5-[[5-bromo-6-(3-cyanophenoxy)-3-pyridinyl]-sulfinoamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid (CID 67279418) is 2-[[5-[[5-bromo-6-(3-cyanophenoxy)-3-pyridinyl]-sulfinoamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid.

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

The canonical SMILES for 2-[[5-[[5-bromo-6-(3-cyanophenoxy)-3-pyridinyl]-sulfinoamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid is N#Cc1cccc(Oc2ncc(N(C3CCCc4c(OCC(=O)O)cccc43)S(=O)O)cc2Br)c1.

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

The InChIKey is YOUXVEYNWHKPNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrN3O6S/c25-20-11-16(13-27-24(20)34-17-5-1-4-15(10-17)12-26)28(35(31)32)21-8-2-7-19-18(21)6-3-9-22(19)33-14-23(29)30/h1,3-6,9-11,13,21H,2,7-8,14H2,(H,29,30)(H,31,32).

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

2-[[5-[[5-bromo-6-(3-cyanophenoxy)-3-pyridinyl]-sulfinoamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid has a molecular weight of 558.41 g/mol, XLogP of 4.99, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[[5-bromo-6-(3-cyanophenoxy)-3-pyridinyl]-sulfinoamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid is sourced from PubChem (CID 67279418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).