(2R)-2-[4-(9-bromo-2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2-cyclopentylphenoxy]propanoic acid

C28H27BrO3S — CID 10142887

IUPAC(2R)-2-[4-(9-bromo-2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2-cyclopentylphenoxy]propanoic acid
SMILESCc1sc2c(Br)c3ccccc3c(-c3ccc(O[C@H](C)C(=O)O)c(C4CCCC4)c3)c2c1C
InChIInChI=1S/C28H27BrO3S/c1-15-17(3)33-27-24(15)25(20-10-6-7-11-21(20)26(27)29)19-12-13-23(32-16(2)28(30)31)22(14-19)18-8-4-5-9-18/h6-7,10-14,16,18H,4-5,8-9H2,1-3H3,(H,30,31)/t16-/m1/s1
InChIKeyINYXFAWXXWVFBP-MRXNPFEDSA-N
MW523.49 g/mol
LogP8.61
Rot. Bonds5

About (2R)-2-[4-(9-bromo-2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2-cyclopentylphenoxy]propanoic acid

(2R)-2-[4-(9-bromo-2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2-cyclopentylphenoxy]propanoic acid (PubChem CID 10142887) has the molecular formula C28H27BrO3S and a molecular weight of 523.49 g/mol. Its IUPAC name is (2R)-2-[4-(9-bromo-2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2-cyclopentylphenoxy]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[4-(9-bromo-2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2-cyclopentylphenoxy]propanoic acid
PubChem CID10142887
Molecular FormulaC28H27BrO3S
Molecular Weight523.49 g/mol
Exact Mass522.09
IUPAC Name(2R)-2-[4-(9-bromo-2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2-cyclopentylphenoxy]propanoic acid
SMILESCc1sc2c(Br)c3ccccc3c(-c3ccc(O[C@H](C)C(=O)O)c(C4CCCC4)c3)c2c1C
InChIInChI=1S/C28H27BrO3S/c1-15-17(3)33-27-24(15)25(20-10-6-7-11-21(20)26(27)29)19-12-13-23(32-16(2)28(30)31)22(14-19)18-8-4-5-9-18/h6-7,10-14,16,18H,4-5,8-9H2,1-3H3,(H,30,31)/t16-/m1/s1
InChIKeyINYXFAWXXWVFBP-MRXNPFEDSA-N
XLogP8.61
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.49
LogP ≤ 58.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-(9-bromo-2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2-cyclopentylphenoxy]propanoic acid?
The IUPAC name of (2R)-2-[4-(9-bromo-2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2-cyclopentylphenoxy]propanoic acid (CID 10142887) is (2R)-2-[4-(9-bromo-2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2-cyclopentylphenoxy]propanoic acid.
What is the SMILES notation for (2R)-2-[4-(9-bromo-2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2-cyclopentylphenoxy]propanoic acid?
The canonical SMILES for (2R)-2-[4-(9-bromo-2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2-cyclopentylphenoxy]propanoic acid is Cc1sc2c(Br)c3ccccc3c(-c3ccc(O[C@H](C)C(=O)O)c(C4CCCC4)c3)c2c1C.
What is the InChIKey of (2R)-2-[4-(9-bromo-2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2-cyclopentylphenoxy]propanoic acid?
The InChIKey is INYXFAWXXWVFBP-MRXNPFEDSA-N. The full InChI is InChI=1S/C28H27BrO3S/c1-15-17(3)33-27-24(15)25(20-10-6-7-11-21(20)26(27)29)19-12-13-23(32-16(2)28(30)31)22(14-19)18-8-4-5-9-18/h6-7,10-14,16,18H,4-5,8-9H2,1-3H3,(H,30,31)/t16-/m1/s1.
What are the key properties of (2R)-2-[4-(9-bromo-2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2-cyclopentylphenoxy]propanoic acid?
(2R)-2-[4-(9-bromo-2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2-cyclopentylphenoxy]propanoic acid has a molecular weight of 523.49 g/mol, XLogP of 8.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-(9-bromo-2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2-cyclopentylphenoxy]propanoic acid is sourced from PubChem (CID 10142887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).