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

C23H19BrClFN2O6S — CID 67182647

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

2-[[5-[[5-bromo-6-(2-chloro-4-fluorophenoxy)-3-pyridinyl]-sulfinoamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid (PubChem CID 67182647) has the molecular formula C23H19BrClFN2O6S and a molecular weight of 585.84 g/mol. Its IUPAC name is 2-[[5-[[5-bromo-6-(2-chloro-4-fluorophenoxy)-3-pyridinyl]-sulfinoamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid.

Molecular Properties

• Compound Name: 2-[[5-[[5-bromo-6-(2-chloro-4-fluorophenoxy)-3-pyridinyl]-sulfinoamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
• PubChem CID: 67182647
• Molecular Formula: C23H19BrClFN2O6S
• Molecular Weight: 585.84 g/mol
• Exact Mass: 583.98
• IUPAC Name: 2-[[5-[[5-bromo-6-(2-chloro-4-fluorophenoxy)-3-pyridinyl]-sulfinoamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
• SMILES: O=C(O)COc1cccc2c1CCCC2N(c1cnc(Oc2ccc(F)cc2Cl)c(Br)c1)S(=O)O
• InChI: InChI=1S/C23H19BrClFN2O6S/c24-17-10-14(11-27-23(17)34-21-8-7-13(26)9-18(21)25)28(35(31)32)19-5-1-4-16-15(19)3-2-6-20(16)33-12-22(29)30/h2-3,6-11,19H,1,4-5,12H2,(H,29,30)(H,31,32)
• InChIKey: UIIUXPZIECODDQ-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 109.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.84
LogP ≤ 5	5.91
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-(2-chloro-4-fluorophenoxy)-3-pyridinyl]-sulfinoamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?

The IUPAC name of 2-[[5-[[5-bromo-6-(2-chloro-4-fluorophenoxy)-3-pyridinyl]-sulfinoamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid (CID 67182647) is 2-[[5-[[5-bromo-6-(2-chloro-4-fluorophenoxy)-3-pyridinyl]-sulfinoamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid.

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

The canonical SMILES for 2-[[5-[[5-bromo-6-(2-chloro-4-fluorophenoxy)-3-pyridinyl]-sulfinoamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid is O=C(O)COc1cccc2c1CCCC2N(c1cnc(Oc2ccc(F)cc2Cl)c(Br)c1)S(=O)O.

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

The InChIKey is UIIUXPZIECODDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrClFN2O6S/c24-17-10-14(11-27-23(17)34-21-8-7-13(26)9-18(21)25)28(35(31)32)19-5-1-4-16-15(19)3-2-6-20(16)33-12-22(29)30/h2-3,6-11,19H,1,4-5,12H2,(H,29,30)(H,31,32).

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

2-[[5-[[5-bromo-6-(2-chloro-4-fluorophenoxy)-3-pyridinyl]-sulfinoamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid has a molecular weight of 585.84 g/mol, XLogP of 5.91, 8 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-(2-chloro-4-fluorophenoxy)-3-pyridinyl]-sulfinoamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid is sourced from PubChem (CID 67182647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).