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

C23H19ClFN2O5S- — CID 66619216

IUPAC5-[[5-(carboxymethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]-2-(3-chloro-4-fluorophenyl)pyridine
SMILESO=C(O)COc1cccc2c1CCCC2N(c1ccc(-c2ccc(F)c(Cl)c2)nc1)S(=O)[O-]
InChIInChI=1S/C23H20ClFN2O5S/c24-18-11-14(7-9-19(18)25)20-10-8-15(12-26-20)27(33(30)31)21-5-1-4-17-16(21)3-2-6-22(17)32-13-23(28)29/h2-3,6-12,21H,1,4-5,13H2,(H,28,29)(H,30,31)/p-1
InChIKeyFKYRBGWQONQUAT-UHFFFAOYSA-M
MW489.93 g/mol
LogP4.68
Rot. Bonds7

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

5-[[5-(carboxymethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]-2-(3-chloro-4-fluorophenyl)pyridine (PubChem CID 66619216) has the molecular formula C23H19ClFN2O5S- and a molecular weight of 489.93 g/mol. Its IUPAC name is 5-[[5-(carboxymethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]-2-(3-chloro-4-fluorophenyl)pyridine.

Molecular Properties

Compound Name5-[[5-(carboxymethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]-2-(3-chloro-4-fluorophenyl)pyridine
PubChem CID66619216
Molecular FormulaC23H19ClFN2O5S-
Molecular Weight489.93 g/mol
Exact Mass489.07
IUPAC Name5-[[5-(carboxymethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]-2-(3-chloro-4-fluorophenyl)pyridine
SMILESO=C(O)COc1cccc2c1CCCC2N(c1ccc(-c2ccc(F)c(Cl)c2)nc1)S(=O)[O-]
InChIInChI=1S/C23H20ClFN2O5S/c24-18-11-14(7-9-19(18)25)20-10-8-15(12-26-20)27(33(30)31)21-5-1-4-17-16(21)3-2-6-22(17)32-13-23(28)29/h2-3,6-12,21H,1,4-5,13H2,(H,28,29)(H,30,31)/p-1
InChIKeyFKYRBGWQONQUAT-UHFFFAOYSA-M
XLogP4.68
TPSA102.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.93
LogP ≤ 54.68
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-(3-chloro-4-fluorophenyl)pyridine?
The IUPAC name of 5-[[5-(carboxymethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]-2-(3-chloro-4-fluorophenyl)pyridine (CID 66619216) is 5-[[5-(carboxymethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]-2-(3-chloro-4-fluorophenyl)pyridine.
What is the SMILES notation for 5-[[5-(carboxymethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]-2-(3-chloro-4-fluorophenyl)pyridine?
The canonical SMILES for 5-[[5-(carboxymethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]-2-(3-chloro-4-fluorophenyl)pyridine is O=C(O)COc1cccc2c1CCCC2N(c1ccc(-c2ccc(F)c(Cl)c2)nc1)S(=O)[O-].
What is the InChIKey of 5-[[5-(carboxymethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]-2-(3-chloro-4-fluorophenyl)pyridine?
The InChIKey is FKYRBGWQONQUAT-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H20ClFN2O5S/c24-18-11-14(7-9-19(18)25)20-10-8-15(12-26-20)27(33(30)31)21-5-1-4-17-16(21)3-2-6-22(17)32-13-23(28)29/h2-3,6-12,21H,1,4-5,13H2,(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-(3-chloro-4-fluorophenyl)pyridine?
5-[[5-(carboxymethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]-2-(3-chloro-4-fluorophenyl)pyridine has a molecular weight of 489.93 g/mol, XLogP of 4.68, 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-(3-chloro-4-fluorophenyl)pyridine is sourced from PubChem (CID 66619216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).