2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid

C16H16N2O2S — CID 102925983

IUPAC2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid
SMILESCc1cc(C)nc(Sc2nc3c(cc2C(=O)O)CCC3)c1
InChIInChI=1S/C16H16N2O2S/c1-9-6-10(2)17-14(7-9)21-15-12(16(19)20)8-11-4-3-5-13(11)18-15/h6-8H,3-5H2,1-2H3,(H,19,20)
InChIKeyYXJOWNAJXOQJPS-UHFFFAOYSA-N
MW300.38 g/mol
LogP3.43
Rot. Bonds3

About 2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid

2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid (PubChem CID 102925983) has the molecular formula C16H16N2O2S and a molecular weight of 300.38 g/mol. Its IUPAC name is 2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid
PubChem CID102925983
Molecular FormulaC16H16N2O2S
Molecular Weight300.38 g/mol
Exact Mass300.09
IUPAC Name2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid
SMILESCc1cc(C)nc(Sc2nc3c(cc2C(=O)O)CCC3)c1
InChIInChI=1S/C16H16N2O2S/c1-9-6-10(2)17-14(7-9)21-15-12(16(19)20)8-11-4-3-5-13(11)18-15/h6-8H,3-5H2,1-2H3,(H,19,20)
InChIKeyYXJOWNAJXOQJPS-UHFFFAOYSA-N
XLogP3.43
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid?
The IUPAC name of 2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid (CID 102925983) is 2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid is Cc1cc(C)nc(Sc2nc3c(cc2C(=O)O)CCC3)c1.
What is the InChIKey of 2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid?
The InChIKey is YXJOWNAJXOQJPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2S/c1-9-6-10(2)17-14(7-9)21-15-12(16(19)20)8-11-4-3-5-13(11)18-15/h6-8H,3-5H2,1-2H3,(H,19,20).
What are the key properties of 2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid?
2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid has a molecular weight of 300.38 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid is sourced from PubChem (CID 102925983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).