2-(3-bromophenyl)sulfanyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid

C15H12BrNO2S — CID 62804276

IUPAC2-(3-bromophenyl)sulfanyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid
SMILESO=C(O)c1cc2c(nc1Sc1cccc(Br)c1)CCC2
InChIInChI=1S/C15H12BrNO2S/c16-10-4-2-5-11(8-10)20-14-12(15(18)19)7-9-3-1-6-13(9)17-14/h2,4-5,7-8H,1,3,6H2,(H,18,19)
InChIKeyFYWJSEPKNXIYQC-UHFFFAOYSA-N
MW350.24 g/mol
LogP4.18
Rot. Bonds3

About 2-(3-bromophenyl)sulfanyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid

2-(3-bromophenyl)sulfanyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid (PubChem CID 62804276) has the molecular formula C15H12BrNO2S and a molecular weight of 350.24 g/mol. Its IUPAC name is 2-(3-bromophenyl)sulfanyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(3-bromophenyl)sulfanyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid
PubChem CID62804276
Molecular FormulaC15H12BrNO2S
Molecular Weight350.24 g/mol
Exact Mass348.98
IUPAC Name2-(3-bromophenyl)sulfanyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid
SMILESO=C(O)c1cc2c(nc1Sc1cccc(Br)c1)CCC2
InChIInChI=1S/C15H12BrNO2S/c16-10-4-2-5-11(8-10)20-14-12(15(18)19)7-9-3-1-6-13(9)17-14/h2,4-5,7-8H,1,3,6H2,(H,18,19)
InChIKeyFYWJSEPKNXIYQC-UHFFFAOYSA-N
XLogP4.18
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.24
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)sulfanyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid?
The IUPAC name of 2-(3-bromophenyl)sulfanyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid (CID 62804276) is 2-(3-bromophenyl)sulfanyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-(3-bromophenyl)sulfanyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid?
The canonical SMILES for 2-(3-bromophenyl)sulfanyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid is O=C(O)c1cc2c(nc1Sc1cccc(Br)c1)CCC2.
What is the InChIKey of 2-(3-bromophenyl)sulfanyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid?
The InChIKey is FYWJSEPKNXIYQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrNO2S/c16-10-4-2-5-11(8-10)20-14-12(15(18)19)7-9-3-1-6-13(9)17-14/h2,4-5,7-8H,1,3,6H2,(H,18,19).
What are the key properties of 2-(3-bromophenyl)sulfanyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid?
2-(3-bromophenyl)sulfanyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid has a molecular weight of 350.24 g/mol, XLogP of 4.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)sulfanyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid is sourced from PubChem (CID 62804276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).