5-[[5-(carboxymethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]-2-(2-fluorophenyl)pyridine

C23H20FN2O5S- — CID 66618871

IUPAC5-[[5-(carboxymethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]-2-(2-fluorophenyl)pyridine
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)/p-1
InChIKeyDWZYRDRIQFORBH-UHFFFAOYSA-M
MW455.49 g/mol
LogP4.03
Rot. Bonds7

About 5-[[5-(carboxymethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]-2-(2-fluorophenyl)pyridine

5-[[5-(carboxymethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]-2-(2-fluorophenyl)pyridine (PubChem CID 66618871) has the molecular formula C23H20FN2O5S- and a molecular weight of 455.49 g/mol. Its IUPAC name is 5-[[5-(carboxymethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]-2-(2-fluorophenyl)pyridine.

Molecular Properties

Compound Name5-[[5-(carboxymethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]-2-(2-fluorophenyl)pyridine
PubChem CID66618871
Molecular FormulaC23H20FN2O5S-
Molecular Weight455.49 g/mol
Exact Mass455.11
IUPAC Name5-[[5-(carboxymethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]-2-(2-fluorophenyl)pyridine
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)/p-1
InChIKeyDWZYRDRIQFORBH-UHFFFAOYSA-M
XLogP4.03
TPSA102.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.49
LogP ≤ 54.03
H-Bond Donors ≤ 51
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 5-[[5-(carboxymethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]-2-(2-fluorophenyl)pyridine?
The IUPAC name of 5-[[5-(carboxymethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]-2-(2-fluorophenyl)pyridine (CID 66618871) is 5-[[5-(carboxymethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]-2-(2-fluorophenyl)pyridine.
What is the SMILES notation for 5-[[5-(carboxymethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]-2-(2-fluorophenyl)pyridine?
The canonical SMILES for 5-[[5-(carboxymethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]-2-(2-fluorophenyl)pyridine is O=C(O)COc1cccc2c1CCCC2N(c1ccc(-c2ccccc2F)nc1)S(=O)[O-].
What is the InChIKey of 5-[[5-(carboxymethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]-2-(2-fluorophenyl)pyridine?
The InChIKey is DWZYRDRIQFORBH-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 5-[[5-(carboxymethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]-2-(2-fluorophenyl)pyridine?
5-[[5-(carboxymethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]-2-(2-fluorophenyl)pyridine has a molecular weight of 455.49 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(carboxymethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]-2-(2-fluorophenyl)pyridine is sourced from PubChem (CID 66618871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).