6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-4-hydroxyoxane-2-carboxylic acid

C24H23FO4S — CID 143689715

IUPAC6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-4-hydroxyoxane-2-carboxylic acid
SMILESCc1ccc(C2CC(O)CC(C(=O)O)O2)cc1Cc1ccc(-c2ccc(F)cc2)s1
InChIInChI=1S/C24H23FO4S/c1-14-2-3-16(21-12-19(26)13-22(29-21)24(27)28)10-17(14)11-20-8-9-23(30-20)15-4-6-18(25)7-5-15/h2-10,19,21-22,26H,11-13H2,1H3,(H,27,28)
InChIKeyWXFJUNQTXREXTM-UHFFFAOYSA-N
MW426.51 g/mol
LogP5.12
Rot. Bonds5

About 6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-4-hydroxyoxane-2-carboxylic acid

6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-4-hydroxyoxane-2-carboxylic acid (PubChem CID 143689715) has the molecular formula C24H23FO4S and a molecular weight of 426.51 g/mol. Its IUPAC name is 6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-4-hydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-4-hydroxyoxane-2-carboxylic acid
PubChem CID143689715
Molecular FormulaC24H23FO4S
Molecular Weight426.51 g/mol
Exact Mass426.13
IUPAC Name6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-4-hydroxyoxane-2-carboxylic acid
SMILESCc1ccc(C2CC(O)CC(C(=O)O)O2)cc1Cc1ccc(-c2ccc(F)cc2)s1
InChIInChI=1S/C24H23FO4S/c1-14-2-3-16(21-12-19(26)13-22(29-21)24(27)28)10-17(14)11-20-8-9-23(30-20)15-4-6-18(25)7-5-15/h2-10,19,21-22,26H,11-13H2,1H3,(H,27,28)
InChIKeyWXFJUNQTXREXTM-UHFFFAOYSA-N
XLogP5.12
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.51
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-4-hydroxyoxane-2-carboxylic acid with MolForge

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Related Compounds

Canagliflozin
CID 24812758
(2S,3R,4R,5S,6R)-2-(3-((5-(4-Fluorophenyl)thiophen-2-yl)(hydroxy)methyl)-4-methylphenyl)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol
CID 121428312
Canagliflozin Impurity 143
CID 73265326
Canagliflozin-glucuronide (M7)
CID 169502148
Canagliflozin-glucuronide (M5)
CID 169502150
epi-Canagliflozin
CID 74323022
(1S)-2,3,4,6-Tetra-O-acetyl-1,5-anhydro-1-(3-((5-(4-fluorophenyl)thiophen-2-yl)methyl)-4-methylphenyl)-D-glucitol
CID 25224976
D-Glucitol, 1,5-anhydro-1-C-(3-((5-(4-fluorophenyl)-2-thienyl)methyl)-4-methylphenyl)-, 2,3,4,6-tetrakis(2,2-dimethylpropanoate), (1S)-
CID 53466084
(1xi)-1,5-Anhydro-1-(3-{[5-(4-fluorophenyl)thiophen-2-yl]methyl}-4-methylphenyl)-D-glucitol
CID 54591642
[(2R,3R,4R,5S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]oxan-2-yl]methyl 2,2-dimethylpropanoate
CID 58224027
Jnj 24831754zae; jnj 28431754; jnj 28431754aaa; TA 7284
CID 66576978
Canagliflozin monohydrate
CID 66653479

Frequently Asked Questions

What is the IUPAC name of 6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-4-hydroxyoxane-2-carboxylic acid?
The IUPAC name of 6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-4-hydroxyoxane-2-carboxylic acid (CID 143689715) is 6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-4-hydroxyoxane-2-carboxylic acid.
What is the SMILES notation for 6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-4-hydroxyoxane-2-carboxylic acid?
The canonical SMILES for 6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-4-hydroxyoxane-2-carboxylic acid is Cc1ccc(C2CC(O)CC(C(=O)O)O2)cc1Cc1ccc(-c2ccc(F)cc2)s1.
What is the InChIKey of 6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-4-hydroxyoxane-2-carboxylic acid?
The InChIKey is WXFJUNQTXREXTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FO4S/c1-14-2-3-16(21-12-19(26)13-22(29-21)24(27)28)10-17(14)11-20-8-9-23(30-20)15-4-6-18(25)7-5-15/h2-10,19,21-22,26H,11-13H2,1H3,(H,27,28).
What are the key properties of 6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-4-hydroxyoxane-2-carboxylic acid?
6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-4-hydroxyoxane-2-carboxylic acid has a molecular weight of 426.51 g/mol, XLogP of 5.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-4-hydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 143689715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).