2-[[1-(2-benzhydrylsulfanylethyl)-3,4-dihydro-2H-quinolin-5-yl]oxy]acetic acid

C26H27NO3S — CID 22449032

IUPAC2-[[1-(2-benzhydrylsulfanylethyl)-3,4-dihydro-2H-quinolin-5-yl]oxy]acetic acid
SMILESO=C(O)COc1cccc2c1CCCN2CCSC(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H27NO3S/c28-25(29)19-30-24-15-7-14-23-22(24)13-8-16-27(23)17-18-31-26(20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-7,9-12,14-15,26H,8,13,16-19H2,(H,28,29)
InChIKeyUTYVGISFYYXAGU-UHFFFAOYSA-N
MW433.57 g/mol
LogP5.43
Rot. Bonds9

About 2-[[1-(2-benzhydrylsulfanylethyl)-3,4-dihydro-2H-quinolin-5-yl]oxy]acetic acid

2-[[1-(2-benzhydrylsulfanylethyl)-3,4-dihydro-2H-quinolin-5-yl]oxy]acetic acid (PubChem CID 22449032) has the molecular formula C26H27NO3S and a molecular weight of 433.57 g/mol. Its IUPAC name is 2-[[1-(2-benzhydrylsulfanylethyl)-3,4-dihydro-2H-quinolin-5-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[1-(2-benzhydrylsulfanylethyl)-3,4-dihydro-2H-quinolin-5-yl]oxy]acetic acid
PubChem CID22449032
Molecular FormulaC26H27NO3S
Molecular Weight433.57 g/mol
Exact Mass433.17
IUPAC Name2-[[1-(2-benzhydrylsulfanylethyl)-3,4-dihydro-2H-quinolin-5-yl]oxy]acetic acid
SMILESO=C(O)COc1cccc2c1CCCN2CCSC(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H27NO3S/c28-25(29)19-30-24-15-7-14-23-22(24)13-8-16-27(23)17-18-31-26(20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-7,9-12,14-15,26H,8,13,16-19H2,(H,28,29)
InChIKeyUTYVGISFYYXAGU-UHFFFAOYSA-N
XLogP5.43
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.57
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-benzhydrylsulfanylethyl)-3,4-dihydro-2H-quinolin-5-yl]oxy]acetic acid?
The IUPAC name of 2-[[1-(2-benzhydrylsulfanylethyl)-3,4-dihydro-2H-quinolin-5-yl]oxy]acetic acid (CID 22449032) is 2-[[1-(2-benzhydrylsulfanylethyl)-3,4-dihydro-2H-quinolin-5-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[1-(2-benzhydrylsulfanylethyl)-3,4-dihydro-2H-quinolin-5-yl]oxy]acetic acid?
The canonical SMILES for 2-[[1-(2-benzhydrylsulfanylethyl)-3,4-dihydro-2H-quinolin-5-yl]oxy]acetic acid is O=C(O)COc1cccc2c1CCCN2CCSC(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[[1-(2-benzhydrylsulfanylethyl)-3,4-dihydro-2H-quinolin-5-yl]oxy]acetic acid?
The InChIKey is UTYVGISFYYXAGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO3S/c28-25(29)19-30-24-15-7-14-23-22(24)13-8-16-27(23)17-18-31-26(20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-7,9-12,14-15,26H,8,13,16-19H2,(H,28,29).
What are the key properties of 2-[[1-(2-benzhydrylsulfanylethyl)-3,4-dihydro-2H-quinolin-5-yl]oxy]acetic acid?
2-[[1-(2-benzhydrylsulfanylethyl)-3,4-dihydro-2H-quinolin-5-yl]oxy]acetic acid has a molecular weight of 433.57 g/mol, XLogP of 5.43, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-benzhydrylsulfanylethyl)-3,4-dihydro-2H-quinolin-5-yl]oxy]acetic acid is sourced from PubChem (CID 22449032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).