6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-2,3,4,5-tetrahydroxy-6-oxohexanoic acid

C24H23FO7S — CID 169451511

IUPAC6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-2,3,4,5-tetrahydroxy-6-oxohexanoic acid
SMILESCc1ccc(C(=O)C(O)C(O)C(O)C(O)C(=O)O)cc1Cc1ccc(-c2ccc(F)cc2)s1
InChIInChI=1S/C24H23FO7S/c1-12-2-3-14(19(26)20(27)21(28)22(29)23(30)24(31)32)10-15(12)11-17-8-9-18(33-17)13-4-6-16(25)7-5-13/h2-10,20-23,27-30H,11H2,1H3,(H,31,32)
InChIKeyFPUNTICUEOICDK-UHFFFAOYSA-N
MW474.51 g/mol
LogP2.16
Rot. Bonds9

About 6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-2,3,4,5-tetrahydroxy-6-oxohexanoic acid

6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-2,3,4,5-tetrahydroxy-6-oxohexanoic acid (PubChem CID 169451511) has the molecular formula C24H23FO7S and a molecular weight of 474.51 g/mol. Its IUPAC name is 6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-2,3,4,5-tetrahydroxy-6-oxohexanoic acid.

Molecular Properties

Compound Name6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-2,3,4,5-tetrahydroxy-6-oxohexanoic acid
PubChem CID169451511
Molecular FormulaC24H23FO7S
Molecular Weight474.51 g/mol
Exact Mass474.11
IUPAC Name6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-2,3,4,5-tetrahydroxy-6-oxohexanoic acid
SMILESCc1ccc(C(=O)C(O)C(O)C(O)C(O)C(=O)O)cc1Cc1ccc(-c2ccc(F)cc2)s1
InChIInChI=1S/C24H23FO7S/c1-12-2-3-14(19(26)20(27)21(28)22(29)23(30)24(31)32)10-15(12)11-17-8-9-18(33-17)13-4-6-16(25)7-5-13/h2-10,20-23,27-30H,11H2,1H3,(H,31,32)
InChIKeyFPUNTICUEOICDK-UHFFFAOYSA-N
XLogP2.16
TPSA135.29 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.51
LogP ≤ 52.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-2,3,4,5-tetrahydroxy-6-oxohexanoic acid?
The IUPAC name of 6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-2,3,4,5-tetrahydroxy-6-oxohexanoic acid (CID 169451511) is 6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-2,3,4,5-tetrahydroxy-6-oxohexanoic acid.
What is the SMILES notation for 6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-2,3,4,5-tetrahydroxy-6-oxohexanoic acid?
The canonical SMILES for 6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-2,3,4,5-tetrahydroxy-6-oxohexanoic acid is Cc1ccc(C(=O)C(O)C(O)C(O)C(O)C(=O)O)cc1Cc1ccc(-c2ccc(F)cc2)s1.
What is the InChIKey of 6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-2,3,4,5-tetrahydroxy-6-oxohexanoic acid?
The InChIKey is FPUNTICUEOICDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FO7S/c1-12-2-3-14(19(26)20(27)21(28)22(29)23(30)24(31)32)10-15(12)11-17-8-9-18(33-17)13-4-6-16(25)7-5-13/h2-10,20-23,27-30H,11H2,1H3,(H,31,32).
What are the key properties of 6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-2,3,4,5-tetrahydroxy-6-oxohexanoic acid?
6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-2,3,4,5-tetrahydroxy-6-oxohexanoic acid has a molecular weight of 474.51 g/mol, XLogP of 2.16, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-2,3,4,5-tetrahydroxy-6-oxohexanoic acid is sourced from PubChem (CID 169451511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).