(2S,3R)-3-(5-bromothiophen-2-yl)-3-(3-fluorophenyl)-2-methylpropanoic acid

C14H12BrFO2S — CID 59138540

IUPAC(2S,3R)-3-(5-bromothiophen-2-yl)-3-(3-fluorophenyl)-2-methylpropanoic acid
SMILESC[C@H](C(=O)O)[C@H](c1cccc(F)c1)c1ccc(Br)s1
InChIInChI=1S/C14H12BrFO2S/c1-8(14(17)18)13(11-5-6-12(15)19-11)9-3-2-4-10(16)7-9/h2-8,13H,1H3,(H,17,18)/t8-,13+/m0/s1
InChIKeyQMKMLPDJMHKPJK-ISVAXAHUSA-N
MW343.22 g/mol
LogP4.50
Rot. Bonds4

About (2S,3R)-3-(5-bromothiophen-2-yl)-3-(3-fluorophenyl)-2-methylpropanoic acid

(2S,3R)-3-(5-bromothiophen-2-yl)-3-(3-fluorophenyl)-2-methylpropanoic acid (PubChem CID 59138540) has the molecular formula C14H12BrFO2S and a molecular weight of 343.22 g/mol. Its IUPAC name is (2S,3R)-3-(5-bromothiophen-2-yl)-3-(3-fluorophenyl)-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-(5-bromothiophen-2-yl)-3-(3-fluorophenyl)-2-methylpropanoic acid
PubChem CID59138540
Molecular FormulaC14H12BrFO2S
Molecular Weight343.22 g/mol
Exact Mass341.97
IUPAC Name(2S,3R)-3-(5-bromothiophen-2-yl)-3-(3-fluorophenyl)-2-methylpropanoic acid
SMILESC[C@H](C(=O)O)[C@H](c1cccc(F)c1)c1ccc(Br)s1
InChIInChI=1S/C14H12BrFO2S/c1-8(14(17)18)13(11-5-6-12(15)19-11)9-3-2-4-10(16)7-9/h2-8,13H,1H3,(H,17,18)/t8-,13+/m0/s1
InChIKeyQMKMLPDJMHKPJK-ISVAXAHUSA-N
XLogP4.50
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-(5-bromothiophen-2-yl)-3-(3-fluorophenyl)-2-methylpropanoic acid?
The IUPAC name of (2S,3R)-3-(5-bromothiophen-2-yl)-3-(3-fluorophenyl)-2-methylpropanoic acid (CID 59138540) is (2S,3R)-3-(5-bromothiophen-2-yl)-3-(3-fluorophenyl)-2-methylpropanoic acid.
What is the SMILES notation for (2S,3R)-3-(5-bromothiophen-2-yl)-3-(3-fluorophenyl)-2-methylpropanoic acid?
The canonical SMILES for (2S,3R)-3-(5-bromothiophen-2-yl)-3-(3-fluorophenyl)-2-methylpropanoic acid is C[C@H](C(=O)O)[C@H](c1cccc(F)c1)c1ccc(Br)s1.
What is the InChIKey of (2S,3R)-3-(5-bromothiophen-2-yl)-3-(3-fluorophenyl)-2-methylpropanoic acid?
The InChIKey is QMKMLPDJMHKPJK-ISVAXAHUSA-N. The full InChI is InChI=1S/C14H12BrFO2S/c1-8(14(17)18)13(11-5-6-12(15)19-11)9-3-2-4-10(16)7-9/h2-8,13H,1H3,(H,17,18)/t8-,13+/m0/s1.
What are the key properties of (2S,3R)-3-(5-bromothiophen-2-yl)-3-(3-fluorophenyl)-2-methylpropanoic acid?
(2S,3R)-3-(5-bromothiophen-2-yl)-3-(3-fluorophenyl)-2-methylpropanoic acid has a molecular weight of 343.22 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-(5-bromothiophen-2-yl)-3-(3-fluorophenyl)-2-methylpropanoic acid is sourced from PubChem (CID 59138540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).