3-methylsulfonyl-4-[4-(2-quinolin-2-ylethanethioyl)phenoxy]benzoic acid

C25H19NO5S2 — CID 18788891

IUPAC3-methylsulfonyl-4-[4-(2-quinolin-2-ylethanethioyl)phenoxy]benzoic acid
SMILESCS(=O)(=O)c1cc(C(=O)O)ccc1Oc1ccc(C(=S)Cc2ccc3ccccc3n2)cc1
InChIInChI=1S/C25H19NO5S2/c1-33(29,30)24-14-18(25(27)28)9-13-22(24)31-20-11-7-17(8-12-20)23(32)15-19-10-6-16-4-2-3-5-21(16)26-19/h2-14H,15H2,1H3,(H,27,28)
InChIKeyJTALORLXEKYTTL-UHFFFAOYSA-N
MW477.56 g/mol
LogP5.09
Rot. Bonds7

About 3-methylsulfonyl-4-[4-(2-quinolin-2-ylethanethioyl)phenoxy]benzoic acid

3-methylsulfonyl-4-[4-(2-quinolin-2-ylethanethioyl)phenoxy]benzoic acid (PubChem CID 18788891) has the molecular formula C25H19NO5S2 and a molecular weight of 477.56 g/mol. Its IUPAC name is 3-methylsulfonyl-4-[4-(2-quinolin-2-ylethanethioyl)phenoxy]benzoic acid.

Molecular Properties

Compound Name3-methylsulfonyl-4-[4-(2-quinolin-2-ylethanethioyl)phenoxy]benzoic acid
PubChem CID18788891
Molecular FormulaC25H19NO5S2
Molecular Weight477.56 g/mol
Exact Mass477.07
IUPAC Name3-methylsulfonyl-4-[4-(2-quinolin-2-ylethanethioyl)phenoxy]benzoic acid
SMILESCS(=O)(=O)c1cc(C(=O)O)ccc1Oc1ccc(C(=S)Cc2ccc3ccccc3n2)cc1
InChIInChI=1S/C25H19NO5S2/c1-33(29,30)24-14-18(25(27)28)9-13-22(24)31-20-11-7-17(8-12-20)23(32)15-19-10-6-16-4-2-3-5-21(16)26-19/h2-14H,15H2,1H3,(H,27,28)
InChIKeyJTALORLXEKYTTL-UHFFFAOYSA-N
XLogP5.09
TPSA93.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.56
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 3-methylsulfonyl-4-[4-(2-quinolin-2-ylethanethioyl)phenoxy]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-methoxy-3-(quinolin-2-ylmethoxy)benzoic acid
CID 5074844
3-methylsulfonyl-4-(4-sulfamoylphenoxy)benzoic acid
CID 18788755
4-[4-(quinolin-2-ylmethoxy)phenyl]benzoic acid
CID 168875197
4-[4-[2-(1H-imidazol-2-ylsulfanyl)acetyl]phenoxy]-3-methylsulfonylbenzoic acid
CID 57029198
3-chlorosulfonyl-4-phenoxybenzoic acid
CID 125468626
2-methyl-4-(quinolin-2-ylmethoxy)benzoic acid
CID 67896812
methyl 3-methylsulfonyl-4-(4-phenylmethoxyphenoxy)benzoate
CID 23359363
3-methyl-4-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzoic acid;4-[3-(quinolin-2-ylmethoxy)phenoxy]benzoic acid;4-[[3-(quinolin-2-ylmethoxy)phenyl]methoxymethyl]benzoic acid
CID 161418651
N-(diaminomethylidene)-4-[4-[2-(4,5-dihydro-1H-imidazol-2-yl)ethanethioyl]phenoxy]-3-methylsulfonylbenzamide
CID 18788835
4-(quinolin-2-ylmethoxy)benzoyl chloride
CID 19762439
2-ethyl-5-methylsulfonyl-4-phenoxybenzoic acid
CID 21463749
2-chloro-5-(quinolin-2-ylmethoxy)benzoic acid
CID 110168584

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-4-[4-(2-quinolin-2-ylethanethioyl)phenoxy]benzoic acid?
The IUPAC name of 3-methylsulfonyl-4-[4-(2-quinolin-2-ylethanethioyl)phenoxy]benzoic acid (CID 18788891) is 3-methylsulfonyl-4-[4-(2-quinolin-2-ylethanethioyl)phenoxy]benzoic acid.
What is the SMILES notation for 3-methylsulfonyl-4-[4-(2-quinolin-2-ylethanethioyl)phenoxy]benzoic acid?
The canonical SMILES for 3-methylsulfonyl-4-[4-(2-quinolin-2-ylethanethioyl)phenoxy]benzoic acid is CS(=O)(=O)c1cc(C(=O)O)ccc1Oc1ccc(C(=S)Cc2ccc3ccccc3n2)cc1.
What is the InChIKey of 3-methylsulfonyl-4-[4-(2-quinolin-2-ylethanethioyl)phenoxy]benzoic acid?
The InChIKey is JTALORLXEKYTTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19NO5S2/c1-33(29,30)24-14-18(25(27)28)9-13-22(24)31-20-11-7-17(8-12-20)23(32)15-19-10-6-16-4-2-3-5-21(16)26-19/h2-14H,15H2,1H3,(H,27,28).
What are the key properties of 3-methylsulfonyl-4-[4-(2-quinolin-2-ylethanethioyl)phenoxy]benzoic acid?
3-methylsulfonyl-4-[4-(2-quinolin-2-ylethanethioyl)phenoxy]benzoic acid has a molecular weight of 477.56 g/mol, XLogP of 5.09, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-4-[4-(2-quinolin-2-ylethanethioyl)phenoxy]benzoic acid is sourced from PubChem (CID 18788891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).