2-[bis[4-(quinolin-2-ylmethoxy)phenyl]methylsulfanyl]acetic acid

C35H28N2O4S — CID 10578994

IUPAC2-[bis[4-(quinolin-2-ylmethoxy)phenyl]methylsulfanyl]acetic acid
SMILESO=C(O)CSC(c1ccc(OCc2ccc3ccccc3n2)cc1)c1ccc(OCc2ccc3ccccc3n2)cc1
InChIInChI=1S/C35H28N2O4S/c38-34(39)23-42-35(26-11-17-30(18-12-26)40-21-28-15-9-24-5-1-3-7-32(24)36-28)27-13-19-31(20-14-27)41-22-29-16-10-25-6-2-4-8-33(25)37-29/h1-20,35H,21-23H2,(H,38,39)
InChIKeyWZIQSGYCVYZXKT-UHFFFAOYSA-N
MW572.69 g/mol
LogP7.85
Rot. Bonds11

About 2-[bis[4-(quinolin-2-ylmethoxy)phenyl]methylsulfanyl]acetic acid

2-[bis[4-(quinolin-2-ylmethoxy)phenyl]methylsulfanyl]acetic acid (PubChem CID 10578994) has the molecular formula C35H28N2O4S and a molecular weight of 572.69 g/mol. Its IUPAC name is 2-[bis[4-(quinolin-2-ylmethoxy)phenyl]methylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[bis[4-(quinolin-2-ylmethoxy)phenyl]methylsulfanyl]acetic acid
PubChem CID10578994
Molecular FormulaC35H28N2O4S
Molecular Weight572.69 g/mol
Exact Mass572.18
IUPAC Name2-[bis[4-(quinolin-2-ylmethoxy)phenyl]methylsulfanyl]acetic acid
SMILESO=C(O)CSC(c1ccc(OCc2ccc3ccccc3n2)cc1)c1ccc(OCc2ccc3ccccc3n2)cc1
InChIInChI=1S/C35H28N2O4S/c38-34(39)23-42-35(26-11-17-30(18-12-26)40-21-28-15-9-24-5-1-3-7-32(24)36-28)27-13-19-31(20-14-27)41-22-29-16-10-25-6-2-4-8-33(25)37-29/h1-20,35H,21-23H2,(H,38,39)
InChIKeyWZIQSGYCVYZXKT-UHFFFAOYSA-N
XLogP7.85
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.69
LogP ≤ 57.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[bis[4-(quinolin-2-ylmethoxy)phenyl]methylsulfanyl]acetic acid?
The IUPAC name of 2-[bis[4-(quinolin-2-ylmethoxy)phenyl]methylsulfanyl]acetic acid (CID 10578994) is 2-[bis[4-(quinolin-2-ylmethoxy)phenyl]methylsulfanyl]acetic acid.
What is the SMILES notation for 2-[bis[4-(quinolin-2-ylmethoxy)phenyl]methylsulfanyl]acetic acid?
The canonical SMILES for 2-[bis[4-(quinolin-2-ylmethoxy)phenyl]methylsulfanyl]acetic acid is O=C(O)CSC(c1ccc(OCc2ccc3ccccc3n2)cc1)c1ccc(OCc2ccc3ccccc3n2)cc1.
What is the InChIKey of 2-[bis[4-(quinolin-2-ylmethoxy)phenyl]methylsulfanyl]acetic acid?
The InChIKey is WZIQSGYCVYZXKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28N2O4S/c38-34(39)23-42-35(26-11-17-30(18-12-26)40-21-28-15-9-24-5-1-3-7-32(24)36-28)27-13-19-31(20-14-27)41-22-29-16-10-25-6-2-4-8-33(25)37-29/h1-20,35H,21-23H2,(H,38,39).
What are the key properties of 2-[bis[4-(quinolin-2-ylmethoxy)phenyl]methylsulfanyl]acetic acid?
2-[bis[4-(quinolin-2-ylmethoxy)phenyl]methylsulfanyl]acetic acid has a molecular weight of 572.69 g/mol, XLogP of 7.85, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis[4-(quinolin-2-ylmethoxy)phenyl]methylsulfanyl]acetic acid is sourced from PubChem (CID 10578994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).