(2R)-2-[4-(2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2-fluorophenoxy]-3-phenylpropanoic acid

C29H23FO3S — CID 10140086

IUPAC(2R)-2-[4-(2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2-fluorophenoxy]-3-phenylpropanoic acid
SMILESCc1sc2cc3ccccc3c(-c3ccc(O[C@H](Cc4ccccc4)C(=O)O)c(F)c3)c2c1C
InChIInChI=1S/C29H23FO3S/c1-17-18(2)34-26-16-20-10-6-7-11-22(20)28(27(17)26)21-12-13-24(23(30)15-21)33-25(29(31)32)14-19-8-4-3-5-9-19/h3-13,15-16,25H,14H2,1-2H3,(H,31,32)/t25-/m1/s1
InChIKeyGOKOXSOVGCALER-RUZDIDTESA-N
MW470.57 g/mol
LogP7.55
Rot. Bonds6

About (2R)-2-[4-(2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2-fluorophenoxy]-3-phenylpropanoic acid

(2R)-2-[4-(2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2-fluorophenoxy]-3-phenylpropanoic acid (PubChem CID 10140086) has the molecular formula C29H23FO3S and a molecular weight of 470.57 g/mol. Its IUPAC name is (2R)-2-[4-(2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2-fluorophenoxy]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[4-(2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2-fluorophenoxy]-3-phenylpropanoic acid
PubChem CID10140086
Molecular FormulaC29H23FO3S
Molecular Weight470.57 g/mol
Exact Mass470.14
IUPAC Name(2R)-2-[4-(2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2-fluorophenoxy]-3-phenylpropanoic acid
SMILESCc1sc2cc3ccccc3c(-c3ccc(O[C@H](Cc4ccccc4)C(=O)O)c(F)c3)c2c1C
InChIInChI=1S/C29H23FO3S/c1-17-18(2)34-26-16-20-10-6-7-11-22(20)28(27(17)26)21-12-13-24(23(30)15-21)33-25(29(31)32)14-19-8-4-3-5-9-19/h3-13,15-16,25H,14H2,1-2H3,(H,31,32)/t25-/m1/s1
InChIKeyGOKOXSOVGCALER-RUZDIDTESA-N
XLogP7.55
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.57
LogP ≤ 57.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-(2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2-fluorophenoxy]-3-phenylpropanoic acid?
The IUPAC name of (2R)-2-[4-(2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2-fluorophenoxy]-3-phenylpropanoic acid (CID 10140086) is (2R)-2-[4-(2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2-fluorophenoxy]-3-phenylpropanoic acid.
What is the SMILES notation for (2R)-2-[4-(2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2-fluorophenoxy]-3-phenylpropanoic acid?
The canonical SMILES for (2R)-2-[4-(2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2-fluorophenoxy]-3-phenylpropanoic acid is Cc1sc2cc3ccccc3c(-c3ccc(O[C@H](Cc4ccccc4)C(=O)O)c(F)c3)c2c1C.
What is the InChIKey of (2R)-2-[4-(2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2-fluorophenoxy]-3-phenylpropanoic acid?
The InChIKey is GOKOXSOVGCALER-RUZDIDTESA-N. The full InChI is InChI=1S/C29H23FO3S/c1-17-18(2)34-26-16-20-10-6-7-11-22(20)28(27(17)26)21-12-13-24(23(30)15-21)33-25(29(31)32)14-19-8-4-3-5-9-19/h3-13,15-16,25H,14H2,1-2H3,(H,31,32)/t25-/m1/s1.
What are the key properties of (2R)-2-[4-(2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2-fluorophenoxy]-3-phenylpropanoic acid?
(2R)-2-[4-(2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2-fluorophenoxy]-3-phenylpropanoic acid has a molecular weight of 470.57 g/mol, XLogP of 7.55, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-(2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2-fluorophenoxy]-3-phenylpropanoic acid is sourced from PubChem (CID 10140086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).