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

C14H11BrClNO2S — CID 114835509

IUPAC2-[(3-bromo-5-chloro-2-pyridinyl)sulfanyl]-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)Sc1ncc(Cl)cc1Br
InChIInChI=1S/C14H11BrClNO2S/c15-11-7-10(16)8-17-13(11)20-12(14(18)19)6-9-4-2-1-3-5-9/h1-5,7-8,12H,6H2,(H,18,19)
InChIKeyFRQDXALBORUXLZ-UHFFFAOYSA-N
MW372.67 g/mol
LogP4.29
Rot. Bonds5

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

2-[(3-bromo-5-chloro-2-pyridinyl)sulfanyl]-3-phenylpropanoic acid (PubChem CID 114835509) has the molecular formula C14H11BrClNO2S and a molecular weight of 372.67 g/mol. Its IUPAC name is 2-[(3-bromo-5-chloro-2-pyridinyl)sulfanyl]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[(3-bromo-5-chloro-2-pyridinyl)sulfanyl]-3-phenylpropanoic acid
PubChem CID114835509
Molecular FormulaC14H11BrClNO2S
Molecular Weight372.67 g/mol
Exact Mass370.94
IUPAC Name2-[(3-bromo-5-chloro-2-pyridinyl)sulfanyl]-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)Sc1ncc(Cl)cc1Br
InChIInChI=1S/C14H11BrClNO2S/c15-11-7-10(16)8-17-13(11)20-12(14(18)19)6-9-4-2-1-3-5-9/h1-5,7-8,12H,6H2,(H,18,19)
InChIKeyFRQDXALBORUXLZ-UHFFFAOYSA-N
XLogP4.29
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.67
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-bromo-5-methyl-2-pyridinyl)sulfanyl]-3-phenylpropanoic acid
CID 105366565
2-[(3-methyl-2-pyridinyl)sulfanyl]-3-phenylpropanoic acid
CID 62253887
3-phenyl-2-pyridin-4-ylsulfanylpropanoic acid
CID 60794909
2-(5-fluoropyrimidin-2-yl)sulfanyl-3-phenylpropanoic acid
CID 113432101
(2S)-3-(3-chlorophenyl)-2-phenylsulfanylpropanoic acid
CID 100534047
2-(3-bromo-5-chloro-2-pyridinyl)-3-(3-chlorophenyl)propanoic acid
CID 114838814
(2S)-3-(3-bromophenyl)-2-(4-chlorophenyl)sulfanylpropanoic acid
CID 100535033
2-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)sulfanyl]-3-phenylpropanoic acid
CID 62859648
2-(3-bromo-5-chloro-2-pyridinyl)-3-(4-methylphenyl)propanoic acid
CID 114838809
3-(4-chlorophenyl)-2-(4-chlorophenyl)sulfanylpropanoic acid
CID 133245393
3-phenyl-2-(7H-purin-6-ylsulfanyl)propanoic acid
CID 60793479
2-(5-chloro-3-nitro-2-pyridinyl)-3-phenylpropanoic acid
CID 104571553

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-5-chloro-2-pyridinyl)sulfanyl]-3-phenylpropanoic acid?
The IUPAC name of 2-[(3-bromo-5-chloro-2-pyridinyl)sulfanyl]-3-phenylpropanoic acid (CID 114835509) is 2-[(3-bromo-5-chloro-2-pyridinyl)sulfanyl]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[(3-bromo-5-chloro-2-pyridinyl)sulfanyl]-3-phenylpropanoic acid?
The canonical SMILES for 2-[(3-bromo-5-chloro-2-pyridinyl)sulfanyl]-3-phenylpropanoic acid is O=C(O)C(Cc1ccccc1)Sc1ncc(Cl)cc1Br.
What is the InChIKey of 2-[(3-bromo-5-chloro-2-pyridinyl)sulfanyl]-3-phenylpropanoic acid?
The InChIKey is FRQDXALBORUXLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrClNO2S/c15-11-7-10(16)8-17-13(11)20-12(14(18)19)6-9-4-2-1-3-5-9/h1-5,7-8,12H,6H2,(H,18,19).
What are the key properties of 2-[(3-bromo-5-chloro-2-pyridinyl)sulfanyl]-3-phenylpropanoic acid?
2-[(3-bromo-5-chloro-2-pyridinyl)sulfanyl]-3-phenylpropanoic acid has a molecular weight of 372.67 g/mol, XLogP of 4.29, 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-chloro-2-pyridinyl)sulfanyl]-3-phenylpropanoic acid is sourced from PubChem (CID 114835509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).