2-[(3-bromo-5-methyl-2-pyridinyl)sulfanyl]-3-phenylpropanoic acid

C15H14BrNO2S — CID 105366565

IUPAC2-[(3-bromo-5-methyl-2-pyridinyl)sulfanyl]-3-phenylpropanoic acid
SMILESCc1cnc(SC(Cc2ccccc2)C(=O)O)c(Br)c1
InChIInChI=1S/C15H14BrNO2S/c1-10-7-12(16)14(17-9-10)20-13(15(18)19)8-11-5-3-2-4-6-11/h2-7,9,13H,8H2,1H3,(H,18,19)
InChIKeyFDLCCNLLUUJFHE-UHFFFAOYSA-N
MW352.25 g/mol
LogP3.94
Rot. Bonds5

About 2-[(3-bromo-5-methyl-2-pyridinyl)sulfanyl]-3-phenylpropanoic acid

2-[(3-bromo-5-methyl-2-pyridinyl)sulfanyl]-3-phenylpropanoic acid (PubChem CID 105366565) has the molecular formula C15H14BrNO2S and a molecular weight of 352.25 g/mol. Its IUPAC name is 2-[(3-bromo-5-methyl-2-pyridinyl)sulfanyl]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[(3-bromo-5-methyl-2-pyridinyl)sulfanyl]-3-phenylpropanoic acid
PubChem CID105366565
Molecular FormulaC15H14BrNO2S
Molecular Weight352.25 g/mol
Exact Mass350.99
IUPAC Name2-[(3-bromo-5-methyl-2-pyridinyl)sulfanyl]-3-phenylpropanoic acid
SMILESCc1cnc(SC(Cc2ccccc2)C(=O)O)c(Br)c1
InChIInChI=1S/C15H14BrNO2S/c1-10-7-12(16)14(17-9-10)20-13(15(18)19)8-11-5-3-2-4-6-11/h2-7,9,13H,8H2,1H3,(H,18,19)
InChIKeyFDLCCNLLUUJFHE-UHFFFAOYSA-N
XLogP3.94
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.25
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-bromo-5-chloro-2-pyridinyl)sulfanyl]-3-phenylpropanoic acid
CID 114835509
2-[(3-bromo-5-methyl-2-pyridinyl)sulfanyl]-3-methylbutanoic acid
CID 105366586
2-[(3-methyl-2-pyridinyl)sulfanyl]-3-phenylpropanoic acid
CID 62253887
2-(5-fluoropyrimidin-2-yl)sulfanyl-3-phenylpropanoic acid
CID 113432101
(2S)-3-(3-methylphenyl)-2-phenylsulfanylpropanoic acid
CID 100525281
2-(3-bromo-5-methyl-2-pyridinyl)-3-(4-bromophenyl)propanoic acid
CID 105368877
(2S)-2-methylsulfanyl-3-phenylpropanoic acid
CID 6426746
3-phenyl-2-(6-propan-2-ylpyrimidin-4-yl)sulfanylpropanoic acid
CID 61239968
3-phenyl-2-pyridin-4-ylsulfanylpropanoic acid
CID 60794909
(2R)-3-(4-bromophenyl)-2-(4-methylphenyl)sulfanylpropanoic acid
CID 100535533
2-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)sulfanyl]-3-phenylpropanoic acid
CID 62859648
3-phenyl-2-(7H-purin-6-ylsulfanyl)propanoic acid
CID 60793479

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-5-methyl-2-pyridinyl)sulfanyl]-3-phenylpropanoic acid?
The IUPAC name of 2-[(3-bromo-5-methyl-2-pyridinyl)sulfanyl]-3-phenylpropanoic acid (CID 105366565) is 2-[(3-bromo-5-methyl-2-pyridinyl)sulfanyl]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[(3-bromo-5-methyl-2-pyridinyl)sulfanyl]-3-phenylpropanoic acid?
The canonical SMILES for 2-[(3-bromo-5-methyl-2-pyridinyl)sulfanyl]-3-phenylpropanoic acid is Cc1cnc(SC(Cc2ccccc2)C(=O)O)c(Br)c1.
What is the InChIKey of 2-[(3-bromo-5-methyl-2-pyridinyl)sulfanyl]-3-phenylpropanoic acid?
The InChIKey is FDLCCNLLUUJFHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO2S/c1-10-7-12(16)14(17-9-10)20-13(15(18)19)8-11-5-3-2-4-6-11/h2-7,9,13H,8H2,1H3,(H,18,19).
What are the key properties of 2-[(3-bromo-5-methyl-2-pyridinyl)sulfanyl]-3-phenylpropanoic acid?
2-[(3-bromo-5-methyl-2-pyridinyl)sulfanyl]-3-phenylpropanoic acid has a molecular weight of 352.25 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-5-methyl-2-pyridinyl)sulfanyl]-3-phenylpropanoic acid is sourced from PubChem (CID 105366565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).