3-[6-(6-cyclopentylsulfanyl-2-pyridinyl)naphthalen-2-yl]propanoic acid

C23H23NO2S — CID 121447017

IUPAC3-[6-(6-cyclopentylsulfanyl-2-pyridinyl)naphthalen-2-yl]propanoic acid
SMILESO=C(O)CCc1ccc2cc(-c3cccc(SC4CCCC4)n3)ccc2c1
InChIInChI=1S/C23H23NO2S/c25-23(26)13-9-16-8-10-18-15-19(12-11-17(18)14-16)21-6-3-7-22(24-21)27-20-4-1-2-5-20/h3,6-8,10-12,14-15,20H,1-2,4-5,9,13H2,(H,25,26)
InChIKeyAMEFOHVCBQCDPD-UHFFFAOYSA-N
MW377.51 g/mol
LogP5.95
Rot. Bonds6

About 3-[6-(6-cyclopentylsulfanyl-2-pyridinyl)naphthalen-2-yl]propanoic acid

3-[6-(6-cyclopentylsulfanyl-2-pyridinyl)naphthalen-2-yl]propanoic acid (PubChem CID 121447017) has the molecular formula C23H23NO2S and a molecular weight of 377.51 g/mol. Its IUPAC name is 3-[6-(6-cyclopentylsulfanyl-2-pyridinyl)naphthalen-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[6-(6-cyclopentylsulfanyl-2-pyridinyl)naphthalen-2-yl]propanoic acid
PubChem CID121447017
Molecular FormulaC23H23NO2S
Molecular Weight377.51 g/mol
Exact Mass377.14
IUPAC Name3-[6-(6-cyclopentylsulfanyl-2-pyridinyl)naphthalen-2-yl]propanoic acid
SMILESO=C(O)CCc1ccc2cc(-c3cccc(SC4CCCC4)n3)ccc2c1
InChIInChI=1S/C23H23NO2S/c25-23(26)13-9-16-8-10-18-15-19(12-11-17(18)14-16)21-6-3-7-22(24-21)27-20-4-1-2-5-20/h3,6-8,10-12,14-15,20H,1-2,4-5,9,13H2,(H,25,26)
InChIKeyAMEFOHVCBQCDPD-UHFFFAOYSA-N
XLogP5.95
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.51
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(6-cyclopentylsulfanyl-2-pyridinyl)naphthalen-2-yl]propanoic acid?
The IUPAC name of 3-[6-(6-cyclopentylsulfanyl-2-pyridinyl)naphthalen-2-yl]propanoic acid (CID 121447017) is 3-[6-(6-cyclopentylsulfanyl-2-pyridinyl)naphthalen-2-yl]propanoic acid.
What is the SMILES notation for 3-[6-(6-cyclopentylsulfanyl-2-pyridinyl)naphthalen-2-yl]propanoic acid?
The canonical SMILES for 3-[6-(6-cyclopentylsulfanyl-2-pyridinyl)naphthalen-2-yl]propanoic acid is O=C(O)CCc1ccc2cc(-c3cccc(SC4CCCC4)n3)ccc2c1.
What is the InChIKey of 3-[6-(6-cyclopentylsulfanyl-2-pyridinyl)naphthalen-2-yl]propanoic acid?
The InChIKey is AMEFOHVCBQCDPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO2S/c25-23(26)13-9-16-8-10-18-15-19(12-11-17(18)14-16)21-6-3-7-22(24-21)27-20-4-1-2-5-20/h3,6-8,10-12,14-15,20H,1-2,4-5,9,13H2,(H,25,26).
What are the key properties of 3-[6-(6-cyclopentylsulfanyl-2-pyridinyl)naphthalen-2-yl]propanoic acid?
3-[6-(6-cyclopentylsulfanyl-2-pyridinyl)naphthalen-2-yl]propanoic acid has a molecular weight of 377.51 g/mol, XLogP of 5.95, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(6-cyclopentylsulfanyl-2-pyridinyl)naphthalen-2-yl]propanoic acid is sourced from PubChem (CID 121447017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).