2-[4-(4-methylsulfanylphenyl)-1-[4-(quinolin-2-ylmethoxy)phenyl]butyl]sulfanylpropanoic acid

C30H31NO3S2 — CID 19745863

IUPAC2-[4-(4-methylsulfanylphenyl)-1-[4-(quinolin-2-ylmethoxy)phenyl]butyl]sulfanylpropanoic acid
SMILESCSc1ccc(CCCC(SC(C)C(=O)O)c2ccc(OCc3ccc4ccccc4n3)cc2)cc1
InChIInChI=1S/C30H31NO3S2/c1-21(30(32)33)36-29(9-5-6-22-10-18-27(35-2)19-11-22)24-13-16-26(17-14-24)34-20-25-15-12-23-7-3-4-8-28(23)31-25/h3-4,7-8,10-19,21,29H,5-6,9,20H2,1-2H3,(H,32,33)
InChIKeyLURFSCFCDOJPMT-UHFFFAOYSA-N
MW517.72 g/mol
LogP7.81
Rot. Bonds12

About 2-[4-(4-methylsulfanylphenyl)-1-[4-(quinolin-2-ylmethoxy)phenyl]butyl]sulfanylpropanoic acid

2-[4-(4-methylsulfanylphenyl)-1-[4-(quinolin-2-ylmethoxy)phenyl]butyl]sulfanylpropanoic acid (PubChem CID 19745863) has the molecular formula C30H31NO3S2 and a molecular weight of 517.72 g/mol. Its IUPAC name is 2-[4-(4-methylsulfanylphenyl)-1-[4-(quinolin-2-ylmethoxy)phenyl]butyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[4-(4-methylsulfanylphenyl)-1-[4-(quinolin-2-ylmethoxy)phenyl]butyl]sulfanylpropanoic acid
PubChem CID19745863
Molecular FormulaC30H31NO3S2
Molecular Weight517.72 g/mol
Exact Mass517.17
IUPAC Name2-[4-(4-methylsulfanylphenyl)-1-[4-(quinolin-2-ylmethoxy)phenyl]butyl]sulfanylpropanoic acid
SMILESCSc1ccc(CCCC(SC(C)C(=O)O)c2ccc(OCc3ccc4ccccc4n3)cc2)cc1
InChIInChI=1S/C30H31NO3S2/c1-21(30(32)33)36-29(9-5-6-22-10-18-27(35-2)19-11-22)24-13-16-26(17-14-24)34-20-25-15-12-23-7-3-4-8-28(23)31-25/h3-4,7-8,10-19,21,29H,5-6,9,20H2,1-2H3,(H,32,33)
InChIKeyLURFSCFCDOJPMT-UHFFFAOYSA-N
XLogP7.81
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.72
LogP ≤ 57.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-(4-methylsulfanylphenyl)-1-[4-(quinolin-2-ylmethoxy)phenyl]butyl]sulfanylpropanoic acid with MolForge

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Related Compounds

3-[4-(4-methylsulfanylphenyl)-1-[4-(quinolin-2-ylmethoxy)phenyl]butoxy]propanoic acid
CID 19745854
3-[4-(4-fluorophenyl)-1-[4-(quinolin-2-ylmethoxy)phenyl]butyl]sulfanylpropanoic acid
CID 19745865
5-[4-(quinolin-2-ylmethoxy)phenyl]pentanoic acid
CID 14742700
3-[4-(4-chlorophenyl)-1-[4-(quinolin-2-ylmethoxy)phenyl]butoxy]propanoic acid
CID 19745868
1,5-bis[4-(quinolin-2-ylmethoxy)phenyl]pentan-3-one
CID 10792807
2-[[4-(4-methoxybutyl)phenoxy]methyl]quinoline
CID 21280545
2-[[4-[4-(2H-tetrazol-5-yl)pentyl]phenoxy]methyl]quinoline
CID 14750540
N-methylsulfonyl-4-[4-(quinolin-2-ylmethoxy)phenyl]butanamide
CID 66579769
3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]propanethioic S-acid
CID 19069087
2-[[4-[(4-propylphenyl)methoxy]phenoxy]methyl]quinoline
CID 57057623
4-methylsulfonyl-4-[4-(quinolin-2-ylmethoxy)phenyl]butanamide
CID 66579770
[4-(quinolin-2-ylmethoxy)phenyl]methanamine
CID 28773235

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methylsulfanylphenyl)-1-[4-(quinolin-2-ylmethoxy)phenyl]butyl]sulfanylpropanoic acid?
The IUPAC name of 2-[4-(4-methylsulfanylphenyl)-1-[4-(quinolin-2-ylmethoxy)phenyl]butyl]sulfanylpropanoic acid (CID 19745863) is 2-[4-(4-methylsulfanylphenyl)-1-[4-(quinolin-2-ylmethoxy)phenyl]butyl]sulfanylpropanoic acid.
What is the SMILES notation for 2-[4-(4-methylsulfanylphenyl)-1-[4-(quinolin-2-ylmethoxy)phenyl]butyl]sulfanylpropanoic acid?
The canonical SMILES for 2-[4-(4-methylsulfanylphenyl)-1-[4-(quinolin-2-ylmethoxy)phenyl]butyl]sulfanylpropanoic acid is CSc1ccc(CCCC(SC(C)C(=O)O)c2ccc(OCc3ccc4ccccc4n3)cc2)cc1.
What is the InChIKey of 2-[4-(4-methylsulfanylphenyl)-1-[4-(quinolin-2-ylmethoxy)phenyl]butyl]sulfanylpropanoic acid?
The InChIKey is LURFSCFCDOJPMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31NO3S2/c1-21(30(32)33)36-29(9-5-6-22-10-18-27(35-2)19-11-22)24-13-16-26(17-14-24)34-20-25-15-12-23-7-3-4-8-28(23)31-25/h3-4,7-8,10-19,21,29H,5-6,9,20H2,1-2H3,(H,32,33).
What are the key properties of 2-[4-(4-methylsulfanylphenyl)-1-[4-(quinolin-2-ylmethoxy)phenyl]butyl]sulfanylpropanoic acid?
2-[4-(4-methylsulfanylphenyl)-1-[4-(quinolin-2-ylmethoxy)phenyl]butyl]sulfanylpropanoic acid has a molecular weight of 517.72 g/mol, XLogP of 7.81, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methylsulfanylphenyl)-1-[4-(quinolin-2-ylmethoxy)phenyl]butyl]sulfanylpropanoic acid is sourced from PubChem (CID 19745863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).