3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]propanethioic S-acid

C35H28N2O3S — CID 19069087

IUPAC3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]propanethioic S-acid
SMILESO=C(S)CC(c1ccc(OCc2ccc3ccccc3n2)cc1)c1ccc(OCc2ccc3ccccc3n2)cc1
InChIInChI=1S/C35H28N2O3S/c38-35(41)21-32(24-11-17-30(18-12-24)39-22-28-15-9-26-5-1-3-7-33(26)36-28)25-13-19-31(20-14-25)40-23-29-16-10-27-6-2-4-8-34(27)37-29/h1-20,32H,21-23H2,(H,38,41)
InChIKeyVMNXPQJMHCCVLM-UHFFFAOYSA-N
MW556.69 g/mol
LogP7.92
Rot. Bonds10

About 3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]propanethioic S-acid

3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]propanethioic S-acid (PubChem CID 19069087) has the molecular formula C35H28N2O3S and a molecular weight of 556.69 g/mol. Its IUPAC name is 3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]propanethioic S-acid.

Molecular Properties

Compound Name3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]propanethioic S-acid
PubChem CID19069087
Molecular FormulaC35H28N2O3S
Molecular Weight556.69 g/mol
Exact Mass556.18
IUPAC Name3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]propanethioic S-acid
SMILESO=C(S)CC(c1ccc(OCc2ccc3ccccc3n2)cc1)c1ccc(OCc2ccc3ccccc3n2)cc1
InChIInChI=1S/C35H28N2O3S/c38-35(41)21-32(24-11-17-30(18-12-24)39-22-28-15-9-26-5-1-3-7-33(26)36-28)25-13-19-31(20-14-25)40-23-29-16-10-27-6-2-4-8-34(27)37-29/h1-20,32H,21-23H2,(H,38,41)
InChIKeyVMNXPQJMHCCVLM-UHFFFAOYSA-N
XLogP7.92
TPSA61.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.69
LogP ≤ 57.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-[4-(quinolin-2-ylmethoxy)phenyl]benzoic acid
CID 168875197
4-(quinolin-2-ylmethoxy)benzoyl chloride
CID 19762439
N-[4-(quinolin-2-ylmethoxy)phenyl]acetamide
CID 2747568
1,5-bis[4-(quinolin-2-ylmethoxy)phenyl]pentan-3-one
CID 10792807
(2S,3S)-2-hydroxy-3-phenyl-3-[4-(quinolin-2-ylmethoxy)anilino]propanoic acid
CID 22846378
5-[4-(quinolin-2-ylmethoxy)phenyl]pentanoic acid
CID 14742700
O-[2-phenyl-1-[4-(quinolin-2-ylmethoxy)phenyl]ethyl]hydroxylamine
CID 11793527
CID 173263599
CID 173263599
4-methylsulfonyl-4-[4-(quinolin-2-ylmethoxy)phenyl]butanamide
CID 66579770
[4-(quinolin-2-ylmethoxy)phenyl]methanamine
CID 28773235
2-chloro-5-(quinolin-2-ylmethoxy)benzoic acid
CID 110168584
2-[[4-[1-phenyl-4-(2H-tetrazol-5-yl)butyl]phenoxy]methyl]quinoline
CID 14750546

Frequently Asked Questions

What is the IUPAC name of 3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]propanethioic S-acid?
The IUPAC name of 3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]propanethioic S-acid (CID 19069087) is 3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]propanethioic S-acid.
What is the SMILES notation for 3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]propanethioic S-acid?
The canonical SMILES for 3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]propanethioic S-acid is O=C(S)CC(c1ccc(OCc2ccc3ccccc3n2)cc1)c1ccc(OCc2ccc3ccccc3n2)cc1.
What is the InChIKey of 3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]propanethioic S-acid?
The InChIKey is VMNXPQJMHCCVLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28N2O3S/c38-35(41)21-32(24-11-17-30(18-12-24)39-22-28-15-9-26-5-1-3-7-33(26)36-28)25-13-19-31(20-14-25)40-23-29-16-10-27-6-2-4-8-34(27)37-29/h1-20,32H,21-23H2,(H,38,41).
What are the key properties of 3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]propanethioic S-acid?
3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]propanethioic S-acid has a molecular weight of 556.69 g/mol, XLogP of 7.92, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]propanethioic S-acid is sourced from PubChem (CID 19069087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).