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

C24H22FN2O6S- — CID 67278234

IUPAC5-[[5-(carboxymethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]-2-(5-fluoro-2-methoxyphenyl)pyridine
SMILESCOc1ccc(F)cc1-c1ccc(N(C2CCCc3c(OCC(=O)O)cccc32)S(=O)[O-])cn1
InChIInChI=1S/C24H23FN2O6S/c1-32-22-11-8-15(25)12-19(22)20-10-9-16(13-26-20)27(34(30)31)21-6-2-5-18-17(21)4-3-7-23(18)33-14-24(28)29/h3-4,7-13,21H,2,5-6,14H2,1H3,(H,28,29)(H,30,31)/p-1
InChIKeyFLWJMGONNVFZFD-UHFFFAOYSA-M
MW485.51 g/mol
LogP4.04
Rot. Bonds8

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

5-[[5-(carboxymethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]-2-(5-fluoro-2-methoxyphenyl)pyridine (PubChem CID 67278234) has the molecular formula C24H22FN2O6S- and a molecular weight of 485.51 g/mol. Its IUPAC name is 5-[[5-(carboxymethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]-2-(5-fluoro-2-methoxyphenyl)pyridine.

Molecular Properties

Compound Name5-[[5-(carboxymethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]-2-(5-fluoro-2-methoxyphenyl)pyridine
PubChem CID67278234
Molecular FormulaC24H22FN2O6S-
Molecular Weight485.51 g/mol
Exact Mass485.12
IUPAC Name5-[[5-(carboxymethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]-2-(5-fluoro-2-methoxyphenyl)pyridine
SMILESCOc1ccc(F)cc1-c1ccc(N(C2CCCc3c(OCC(=O)O)cccc32)S(=O)[O-])cn1
InChIInChI=1S/C24H23FN2O6S/c1-32-22-11-8-15(25)12-19(22)20-10-9-16(13-26-20)27(34(30)31)21-6-2-5-18-17(21)4-3-7-23(18)33-14-24(28)29/h3-4,7-13,21H,2,5-6,14H2,1H3,(H,28,29)(H,30,31)/p-1
InChIKeyFLWJMGONNVFZFD-UHFFFAOYSA-M
XLogP4.04
TPSA112.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.51
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(5-fluoro-2-methoxyphenyl)pyridine?
The IUPAC name of 5-[[5-(carboxymethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]-2-(5-fluoro-2-methoxyphenyl)pyridine (CID 67278234) is 5-[[5-(carboxymethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]-2-(5-fluoro-2-methoxyphenyl)pyridine.
What is the SMILES notation for 5-[[5-(carboxymethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]-2-(5-fluoro-2-methoxyphenyl)pyridine?
The canonical SMILES for 5-[[5-(carboxymethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]-2-(5-fluoro-2-methoxyphenyl)pyridine is COc1ccc(F)cc1-c1ccc(N(C2CCCc3c(OCC(=O)O)cccc32)S(=O)[O-])cn1.
What is the InChIKey of 5-[[5-(carboxymethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]-2-(5-fluoro-2-methoxyphenyl)pyridine?
The InChIKey is FLWJMGONNVFZFD-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H23FN2O6S/c1-32-22-11-8-15(25)12-19(22)20-10-9-16(13-26-20)27(34(30)31)21-6-2-5-18-17(21)4-3-7-23(18)33-14-24(28)29/h3-4,7-13,21H,2,5-6,14H2,1H3,(H,28,29)(H,30,31)/p-1.
What are the key properties of 5-[[5-(carboxymethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]-2-(5-fluoro-2-methoxyphenyl)pyridine?
5-[[5-(carboxymethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]-2-(5-fluoro-2-methoxyphenyl)pyridine has a molecular weight of 485.51 g/mol, XLogP of 4.04, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(carboxymethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]-2-(5-fluoro-2-methoxyphenyl)pyridine is sourced from PubChem (CID 67278234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).