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

C23H20BrFN2O6S — CID 66618930

IUPAC2-[[5-[[5-bromo-6-(2-fluorophenoxy)-3-pyridinyl]-sulfinoamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
SMILESO=C(O)COc1cccc2c1CCCC2N(c1cnc(Oc2ccccc2F)c(Br)c1)S(=O)O
InChIInChI=1S/C23H20BrFN2O6S/c24-17-11-14(12-26-23(17)33-21-9-2-1-7-18(21)25)27(34(30)31)19-8-3-6-16-15(19)5-4-10-20(16)32-13-22(28)29/h1-2,4-5,7,9-12,19H,3,6,8,13H2,(H,28,29)(H,30,31)
InChIKeyMEYPVYYZJFBGKL-UHFFFAOYSA-N
MW551.39 g/mol
LogP5.26
Rot. Bonds8

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

2-[[5-[[5-bromo-6-(2-fluorophenoxy)-3-pyridinyl]-sulfinoamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid (PubChem CID 66618930) has the molecular formula C23H20BrFN2O6S and a molecular weight of 551.39 g/mol. Its IUPAC name is 2-[[5-[[5-bromo-6-(2-fluorophenoxy)-3-pyridinyl]-sulfinoamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[5-[[5-bromo-6-(2-fluorophenoxy)-3-pyridinyl]-sulfinoamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
PubChem CID66618930
Molecular FormulaC23H20BrFN2O6S
Molecular Weight551.39 g/mol
Exact Mass550.02
IUPAC Name2-[[5-[[5-bromo-6-(2-fluorophenoxy)-3-pyridinyl]-sulfinoamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
SMILESO=C(O)COc1cccc2c1CCCC2N(c1cnc(Oc2ccccc2F)c(Br)c1)S(=O)O
InChIInChI=1S/C23H20BrFN2O6S/c24-17-11-14(12-26-23(17)33-21-9-2-1-7-18(21)25)27(34(30)31)19-8-3-6-16-15(19)5-4-10-20(16)32-13-22(28)29/h1-2,4-5,7,9-12,19H,3,6,8,13H2,(H,28,29)(H,30,31)
InChIKeyMEYPVYYZJFBGKL-UHFFFAOYSA-N
XLogP5.26
TPSA109.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.39
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[[5-bromo-6-(2-fluorophenoxy)-3-pyridinyl]-sulfinoamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The IUPAC name of 2-[[5-[[5-bromo-6-(2-fluorophenoxy)-3-pyridinyl]-sulfinoamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid (CID 66618930) is 2-[[5-[[5-bromo-6-(2-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-fluorophenoxy)-3-pyridinyl]-sulfinoamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The canonical SMILES for 2-[[5-[[5-bromo-6-(2-fluorophenoxy)-3-pyridinyl]-sulfinoamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid is O=C(O)COc1cccc2c1CCCC2N(c1cnc(Oc2ccccc2F)c(Br)c1)S(=O)O.
What is the InChIKey of 2-[[5-[[5-bromo-6-(2-fluorophenoxy)-3-pyridinyl]-sulfinoamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The InChIKey is MEYPVYYZJFBGKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrFN2O6S/c24-17-11-14(12-26-23(17)33-21-9-2-1-7-18(21)25)27(34(30)31)19-8-3-6-16-15(19)5-4-10-20(16)32-13-22(28)29/h1-2,4-5,7,9-12,19H,3,6,8,13H2,(H,28,29)(H,30,31).
What are the key properties of 2-[[5-[[5-bromo-6-(2-fluorophenoxy)-3-pyridinyl]-sulfinoamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
2-[[5-[[5-bromo-6-(2-fluorophenoxy)-3-pyridinyl]-sulfinoamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid has a molecular weight of 551.39 g/mol, XLogP of 5.26, 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-fluorophenoxy)-3-pyridinyl]-sulfinoamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid is sourced from PubChem (CID 66618930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).