2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]propanoic acid

C14H16N2O2S — CID 3399880

IUPAC2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]propanoic acid
SMILESCC(Sc1nc2c(cc1C#N)CCCCC2)C(=O)O
InChIInChI=1S/C14H16N2O2S/c1-9(14(17)18)19-13-11(8-15)7-10-5-3-2-4-6-12(10)16-13/h7,9H,2-6H2,1H3,(H,17,18)
InChIKeyGTJIZMKGRURWJC-UHFFFAOYSA-N
MW276.36 g/mol
LogP2.79
Rot. Bonds3

About 2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]propanoic acid

2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]propanoic acid (PubChem CID 3399880) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is 2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]propanoic acid.

Molecular Properties

Compound Name2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]propanoic acid
PubChem CID3399880
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC Name2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]propanoic acid
SMILESCC(Sc1nc2c(cc1C#N)CCCCC2)C(=O)O
InChIInChI=1S/C14H16N2O2S/c1-9(14(17)18)19-13-11(8-15)7-10-5-3-2-4-6-12(10)16-13/h7,9H,2-6H2,1H3,(H,17,18)
InChIKeyGTJIZMKGRURWJC-UHFFFAOYSA-N
XLogP2.79
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]propanoic acid?
The IUPAC name of 2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]propanoic acid (CID 3399880) is 2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]propanoic acid.
What is the SMILES notation for 2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]propanoic acid?
The canonical SMILES for 2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]propanoic acid is CC(Sc1nc2c(cc1C#N)CCCCC2)C(=O)O.
What is the InChIKey of 2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]propanoic acid?
The InChIKey is GTJIZMKGRURWJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S/c1-9(14(17)18)19-13-11(8-15)7-10-5-3-2-4-6-12(10)16-13/h7,9H,2-6H2,1H3,(H,17,18).
What are the key properties of 2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]propanoic acid?
2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]propanoic acid has a molecular weight of 276.36 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]propanoic acid is sourced from PubChem (CID 3399880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).