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

C23H21FN2O5S — CID 66618872

IUPAC2-[[5-[[6-(2-fluorophenyl)-3-pyridinyl]-sulfinoamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
SMILESO=C(O)COc1cccc2c1CCCC2N(c1ccc(-c2ccccc2F)nc1)S(=O)O
InChIInChI=1S/C23H21FN2O5S/c24-19-8-2-1-5-18(19)20-12-11-15(13-25-20)26(32(29)30)21-9-3-7-17-16(21)6-4-10-22(17)31-14-23(27)28/h1-2,4-6,8,10-13,21H,3,7,9,14H2,(H,27,28)(H,29,30)
InChIKeyDWZYRDRIQFORBH-UHFFFAOYSA-N
MW456.50 g/mol
LogP4.37
Rot. Bonds7

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

2-[[5-[[6-(2-fluorophenyl)-3-pyridinyl]-sulfinoamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid (PubChem CID 66618872) has the molecular formula C23H21FN2O5S and a molecular weight of 456.50 g/mol. Its IUPAC name is 2-[[5-[[6-(2-fluorophenyl)-3-pyridinyl]-sulfinoamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[5-[[6-(2-fluorophenyl)-3-pyridinyl]-sulfinoamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
PubChem CID66618872
Molecular FormulaC23H21FN2O5S
Molecular Weight456.50 g/mol
Exact Mass456.12
IUPAC Name2-[[5-[[6-(2-fluorophenyl)-3-pyridinyl]-sulfinoamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
SMILESO=C(O)COc1cccc2c1CCCC2N(c1ccc(-c2ccccc2F)nc1)S(=O)O
InChIInChI=1S/C23H21FN2O5S/c24-19-8-2-1-5-18(19)20-12-11-15(13-25-20)26(32(29)30)21-9-3-7-17-16(21)6-4-10-22(17)31-14-23(27)28/h1-2,4-6,8,10-13,21H,3,7,9,14H2,(H,27,28)(H,29,30)
InChIKeyDWZYRDRIQFORBH-UHFFFAOYSA-N
XLogP4.37
TPSA99.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[[6-(2-fluorophenyl)-3-pyridinyl]-sulfinoamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The IUPAC name of 2-[[5-[[6-(2-fluorophenyl)-3-pyridinyl]-sulfinoamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid (CID 66618872) is 2-[[5-[[6-(2-fluorophenyl)-3-pyridinyl]-sulfinoamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[5-[[6-(2-fluorophenyl)-3-pyridinyl]-sulfinoamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The canonical SMILES for 2-[[5-[[6-(2-fluorophenyl)-3-pyridinyl]-sulfinoamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid is O=C(O)COc1cccc2c1CCCC2N(c1ccc(-c2ccccc2F)nc1)S(=O)O.
What is the InChIKey of 2-[[5-[[6-(2-fluorophenyl)-3-pyridinyl]-sulfinoamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The InChIKey is DWZYRDRIQFORBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN2O5S/c24-19-8-2-1-5-18(19)20-12-11-15(13-25-20)26(32(29)30)21-9-3-7-17-16(21)6-4-10-22(17)31-14-23(27)28/h1-2,4-6,8,10-13,21H,3,7,9,14H2,(H,27,28)(H,29,30).
What are the key properties of 2-[[5-[[6-(2-fluorophenyl)-3-pyridinyl]-sulfinoamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
2-[[5-[[6-(2-fluorophenyl)-3-pyridinyl]-sulfinoamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid has a molecular weight of 456.50 g/mol, XLogP of 4.37, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[[6-(2-fluorophenyl)-3-pyridinyl]-sulfinoamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid is sourced from PubChem (CID 66618872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).