2-[[5-[[6-(3-chloro-4-fluorophenyl)-3-pyridinyl]-sulfinoamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid

C23H20ClFN2O5S — CID 66619217

About 2-[[5-[[6-(3-chloro-4-fluorophenyl)-3-pyridinyl]-sulfinoamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid

2-[[5-[[6-(3-chloro-4-fluorophenyl)-3-pyridinyl]-sulfinoamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid (PubChem CID 66619217) has the molecular formula C23H20ClFN2O5S and a molecular weight of 490.94 g/mol. Its IUPAC name is 2-[[5-[[6-(3-chloro-4-fluorophenyl)-3-pyridinyl]-sulfinoamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid.

Molecular Properties

• Compound Name: 2-[[5-[[6-(3-chloro-4-fluorophenyl)-3-pyridinyl]-sulfinoamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
• PubChem CID: 66619217
• Molecular Formula: C23H20ClFN2O5S
• Molecular Weight: 490.94 g/mol
• Exact Mass: 490.08
• IUPAC Name: 2-[[5-[[6-(3-chloro-4-fluorophenyl)-3-pyridinyl]-sulfinoamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
• SMILES: O=C(O)COc1cccc2c1CCCC2N(c1ccc(-c2ccc(F)c(Cl)c2)nc1)S(=O)O
• InChI: 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)
• InChIKey: FKYRBGWQONQUAT-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 99.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.94
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[[6-(3-chloro-4-fluorophenyl)-3-pyridinyl]-sulfinoamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?

The IUPAC name of 2-[[5-[[6-(3-chloro-4-fluorophenyl)-3-pyridinyl]-sulfinoamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid (CID 66619217) is 2-[[5-[[6-(3-chloro-4-fluorophenyl)-3-pyridinyl]-sulfinoamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid.

What is the SMILES notation for 2-[[5-[[6-(3-chloro-4-fluorophenyl)-3-pyridinyl]-sulfinoamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?

The canonical SMILES for 2-[[5-[[6-(3-chloro-4-fluorophenyl)-3-pyridinyl]-sulfinoamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid is O=C(O)COc1cccc2c1CCCC2N(c1ccc(-c2ccc(F)c(Cl)c2)nc1)S(=O)O.

What is the InChIKey of 2-[[5-[[6-(3-chloro-4-fluorophenyl)-3-pyridinyl]-sulfinoamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?

The InChIKey is FKYRBGWQONQUAT-UHFFFAOYSA-N. 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).

What are the key properties of 2-[[5-[[6-(3-chloro-4-fluorophenyl)-3-pyridinyl]-sulfinoamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?

2-[[5-[[6-(3-chloro-4-fluorophenyl)-3-pyridinyl]-sulfinoamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid has a molecular weight of 490.94 g/mol, XLogP of 5.03, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[[6-(3-chloro-4-fluorophenyl)-3-pyridinyl]-sulfinoamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid is sourced from PubChem (CID 66619217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).