sodium 3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-3-[2-(4-fluorophenyl)ethoxy]-2-pyridinyl]propanoate

C23H19Cl2FNNaO3S — CID 23713241

IUPACsodium 3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-3-[2-(4-fluorophenyl)ethoxy]-2-pyridinyl]propanoate
SMILESO=C([O-])CCc1nc(CSc2c(Cl)cccc2Cl)ccc1OCCc1ccc(F)cc1.[Na+]
InChIInChI=1S/C23H20Cl2FNO3S.Na/c24-18-2-1-3-19(25)23(18)31-14-17-8-10-21(20(27-17)9-11-22(28)29)30-13-12-15-4-6-16(26)7-5-15;/h1-8,10H,9,11-14H2,(H,28,29);/q;+1/p-1
InChIKeySUDTVZIACRZIJQ-UHFFFAOYSA-M
MW502.37 g/mol
LogP2.13
Rot. Bonds10

About sodium 3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-3-[2-(4-fluorophenyl)ethoxy]-2-pyridinyl]propanoate

sodium 3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-3-[2-(4-fluorophenyl)ethoxy]-2-pyridinyl]propanoate (PubChem CID 23713241) has the molecular formula C23H19Cl2FNNaO3S and a molecular weight of 502.37 g/mol. Its IUPAC name is sodium 3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-3-[2-(4-fluorophenyl)ethoxy]-2-pyridinyl]propanoate.

Molecular Properties

Compound Namesodium 3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-3-[2-(4-fluorophenyl)ethoxy]-2-pyridinyl]propanoate
PubChem CID23713241
Molecular FormulaC23H19Cl2FNNaO3S
Molecular Weight502.37 g/mol
Exact Mass501.03
IUPAC Namesodium 3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-3-[2-(4-fluorophenyl)ethoxy]-2-pyridinyl]propanoate
SMILESO=C([O-])CCc1nc(CSc2c(Cl)cccc2Cl)ccc1OCCc1ccc(F)cc1.[Na+]
InChIInChI=1S/C23H20Cl2FNO3S.Na/c24-18-2-1-3-19(25)23(18)31-14-17-8-10-21(20(27-17)9-11-22(28)29)30-13-12-15-4-6-16(26)7-5-15;/h1-8,10H,9,11-14H2,(H,28,29);/q;+1/p-1
InChIKeySUDTVZIACRZIJQ-UHFFFAOYSA-M
XLogP2.13
TPSA62.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.37
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of sodium 3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-3-[2-(4-fluorophenyl)ethoxy]-2-pyridinyl]propanoate?
The IUPAC name of sodium 3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-3-[2-(4-fluorophenyl)ethoxy]-2-pyridinyl]propanoate (CID 23713241) is sodium 3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-3-[2-(4-fluorophenyl)ethoxy]-2-pyridinyl]propanoate.
What is the SMILES notation for sodium 3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-3-[2-(4-fluorophenyl)ethoxy]-2-pyridinyl]propanoate?
The canonical SMILES for sodium 3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-3-[2-(4-fluorophenyl)ethoxy]-2-pyridinyl]propanoate is O=C([O-])CCc1nc(CSc2c(Cl)cccc2Cl)ccc1OCCc1ccc(F)cc1.[Na+].
What is the InChIKey of sodium 3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-3-[2-(4-fluorophenyl)ethoxy]-2-pyridinyl]propanoate?
The InChIKey is SUDTVZIACRZIJQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H20Cl2FNO3S.Na/c24-18-2-1-3-19(25)23(18)31-14-17-8-10-21(20(27-17)9-11-22(28)29)30-13-12-15-4-6-16(26)7-5-15;/h1-8,10H,9,11-14H2,(H,28,29);/q;+1/p-1.
What are the key properties of sodium 3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-3-[2-(4-fluorophenyl)ethoxy]-2-pyridinyl]propanoate?
sodium 3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-3-[2-(4-fluorophenyl)ethoxy]-2-pyridinyl]propanoate has a molecular weight of 502.37 g/mol, XLogP of 2.13, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-3-[2-(4-fluorophenyl)ethoxy]-2-pyridinyl]propanoate is sourced from PubChem (CID 23713241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).