1-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanylmethyl]cyclopentane-1-carboxylic acid

C23H20N2O2S — CID 118902124

IUPAC1-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanylmethyl]cyclopentane-1-carboxylic acid
SMILESN#Cc1ccc(-c2cnccc2SCC2(C(=O)O)CCCC2)c2ccccc12
InChIInChI=1S/C23H20N2O2S/c24-13-16-7-8-19(18-6-2-1-5-17(16)18)20-14-25-12-9-21(20)28-15-23(22(26)27)10-3-4-11-23/h1-2,5-9,12,14H,3-4,10-11,15H2,(H,26,27)
InChIKeyUMWDRGCEPZOZEI-UHFFFAOYSA-N
MW388.49 g/mol
LogP5.51
Rot. Bonds5

About 1-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanylmethyl]cyclopentane-1-carboxylic acid

1-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanylmethyl]cyclopentane-1-carboxylic acid (PubChem CID 118902124) has the molecular formula C23H20N2O2S and a molecular weight of 388.49 g/mol. Its IUPAC name is 1-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanylmethyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanylmethyl]cyclopentane-1-carboxylic acid
PubChem CID118902124
Molecular FormulaC23H20N2O2S
Molecular Weight388.49 g/mol
Exact Mass388.12
IUPAC Name1-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanylmethyl]cyclopentane-1-carboxylic acid
SMILESN#Cc1ccc(-c2cnccc2SCC2(C(=O)O)CCCC2)c2ccccc12
InChIInChI=1S/C23H20N2O2S/c24-13-16-7-8-19(18-6-2-1-5-17(16)18)20-14-25-12-9-21(20)28-15-23(22(26)27)10-3-4-11-23/h1-2,5-9,12,14H,3-4,10-11,15H2,(H,26,27)
InChIKeyUMWDRGCEPZOZEI-UHFFFAOYSA-N
XLogP5.51
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.49
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanylmethyl]cyclopentane-1-carboxylic acid?
The IUPAC name of 1-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanylmethyl]cyclopentane-1-carboxylic acid (CID 118902124) is 1-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanylmethyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanylmethyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanylmethyl]cyclopentane-1-carboxylic acid is N#Cc1ccc(-c2cnccc2SCC2(C(=O)O)CCCC2)c2ccccc12.
What is the InChIKey of 1-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanylmethyl]cyclopentane-1-carboxylic acid?
The InChIKey is UMWDRGCEPZOZEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O2S/c24-13-16-7-8-19(18-6-2-1-5-17(16)18)20-14-25-12-9-21(20)28-15-23(22(26)27)10-3-4-11-23/h1-2,5-9,12,14H,3-4,10-11,15H2,(H,26,27).
What are the key properties of 1-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanylmethyl]cyclopentane-1-carboxylic acid?
1-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanylmethyl]cyclopentane-1-carboxylic acid has a molecular weight of 388.49 g/mol, XLogP of 5.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanylmethyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 118902124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).