2-[4-[(3R)-3-[(3-benzoyl-5-chloro-2-pyridinyl)oxy]butoxy]-2-methylphenyl]sulfanylacetic acid

C25H24ClNO5S — CID 11306290

IUPAC2-[4-[(3R)-3-[(3-benzoyl-5-chloro-2-pyridinyl)oxy]butoxy]-2-methylphenyl]sulfanylacetic acid
SMILESCc1cc(OCC[C@@H](C)Oc2ncc(Cl)cc2C(=O)c2ccccc2)ccc1SCC(=O)O
InChIInChI=1S/C25H24ClNO5S/c1-16-12-20(8-9-22(16)33-15-23(28)29)31-11-10-17(2)32-25-21(13-19(26)14-27-25)24(30)18-6-4-3-5-7-18/h3-9,12-14,17H,10-11,15H2,1-2H3,(H,28,29)/t17-/m1/s1
InChIKeyAGPZUDDWMLYRKD-QGZVFWFLSA-N
MW485.99 g/mol
LogP5.69
Rot. Bonds11

About 2-[4-[(3R)-3-[(3-benzoyl-5-chloro-2-pyridinyl)oxy]butoxy]-2-methylphenyl]sulfanylacetic acid

2-[4-[(3R)-3-[(3-benzoyl-5-chloro-2-pyridinyl)oxy]butoxy]-2-methylphenyl]sulfanylacetic acid (PubChem CID 11306290) has the molecular formula C25H24ClNO5S and a molecular weight of 485.99 g/mol. Its IUPAC name is 2-[4-[(3R)-3-[(3-benzoyl-5-chloro-2-pyridinyl)oxy]butoxy]-2-methylphenyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[4-[(3R)-3-[(3-benzoyl-5-chloro-2-pyridinyl)oxy]butoxy]-2-methylphenyl]sulfanylacetic acid
PubChem CID11306290
Molecular FormulaC25H24ClNO5S
Molecular Weight485.99 g/mol
Exact Mass485.11
IUPAC Name2-[4-[(3R)-3-[(3-benzoyl-5-chloro-2-pyridinyl)oxy]butoxy]-2-methylphenyl]sulfanylacetic acid
SMILESCc1cc(OCC[C@@H](C)Oc2ncc(Cl)cc2C(=O)c2ccccc2)ccc1SCC(=O)O
InChIInChI=1S/C25H24ClNO5S/c1-16-12-20(8-9-22(16)33-15-23(28)29)31-11-10-17(2)32-25-21(13-19(26)14-27-25)24(30)18-6-4-3-5-7-18/h3-9,12-14,17H,10-11,15H2,1-2H3,(H,28,29)/t17-/m1/s1
InChIKeyAGPZUDDWMLYRKD-QGZVFWFLSA-N
XLogP5.69
TPSA85.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.99
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3R)-3-[(3-benzoyl-5-chloro-2-pyridinyl)oxy]butoxy]-2-methylphenyl]sulfanylacetic acid?
The IUPAC name of 2-[4-[(3R)-3-[(3-benzoyl-5-chloro-2-pyridinyl)oxy]butoxy]-2-methylphenyl]sulfanylacetic acid (CID 11306290) is 2-[4-[(3R)-3-[(3-benzoyl-5-chloro-2-pyridinyl)oxy]butoxy]-2-methylphenyl]sulfanylacetic acid.
What is the SMILES notation for 2-[4-[(3R)-3-[(3-benzoyl-5-chloro-2-pyridinyl)oxy]butoxy]-2-methylphenyl]sulfanylacetic acid?
The canonical SMILES for 2-[4-[(3R)-3-[(3-benzoyl-5-chloro-2-pyridinyl)oxy]butoxy]-2-methylphenyl]sulfanylacetic acid is Cc1cc(OCC[C@@H](C)Oc2ncc(Cl)cc2C(=O)c2ccccc2)ccc1SCC(=O)O.
What is the InChIKey of 2-[4-[(3R)-3-[(3-benzoyl-5-chloro-2-pyridinyl)oxy]butoxy]-2-methylphenyl]sulfanylacetic acid?
The InChIKey is AGPZUDDWMLYRKD-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H24ClNO5S/c1-16-12-20(8-9-22(16)33-15-23(28)29)31-11-10-17(2)32-25-21(13-19(26)14-27-25)24(30)18-6-4-3-5-7-18/h3-9,12-14,17H,10-11,15H2,1-2H3,(H,28,29)/t17-/m1/s1.
What are the key properties of 2-[4-[(3R)-3-[(3-benzoyl-5-chloro-2-pyridinyl)oxy]butoxy]-2-methylphenyl]sulfanylacetic acid?
2-[4-[(3R)-3-[(3-benzoyl-5-chloro-2-pyridinyl)oxy]butoxy]-2-methylphenyl]sulfanylacetic acid has a molecular weight of 485.99 g/mol, XLogP of 5.69, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3R)-3-[(3-benzoyl-5-chloro-2-pyridinyl)oxy]butoxy]-2-methylphenyl]sulfanylacetic acid is sourced from PubChem (CID 11306290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).