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

C22H18N2O2S — CID 118902131

IUPAC3-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanylmethyl]cyclobutane-1-carboxylic acid
SMILESN#Cc1ccc(-c2cnccc2SCC2CC(C(=O)O)C2)c2ccccc12
InChIInChI=1S/C22H18N2O2S/c23-11-15-5-6-19(18-4-2-1-3-17(15)18)20-12-24-8-7-21(20)27-13-14-9-16(10-14)22(25)26/h1-8,12,14,16H,9-10,13H2,(H,25,26)
InChIKeyCOYVNQIHXMRGKL-UHFFFAOYSA-N
MW374.47 g/mol
LogP4.98
Rot. Bonds5

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

3-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanylmethyl]cyclobutane-1-carboxylic acid (PubChem CID 118902131) has the molecular formula C22H18N2O2S and a molecular weight of 374.47 g/mol. Its IUPAC name is 3-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanylmethyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanylmethyl]cyclobutane-1-carboxylic acid
PubChem CID118902131
Molecular FormulaC22H18N2O2S
Molecular Weight374.47 g/mol
Exact Mass374.11
IUPAC Name3-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanylmethyl]cyclobutane-1-carboxylic acid
SMILESN#Cc1ccc(-c2cnccc2SCC2CC(C(=O)O)C2)c2ccccc12
InChIInChI=1S/C22H18N2O2S/c23-11-15-5-6-19(18-4-2-1-3-17(15)18)20-12-24-8-7-21(20)27-13-14-9-16(10-14)22(25)26/h1-8,12,14,16H,9-10,13H2,(H,25,26)
InChIKeyCOYVNQIHXMRGKL-UHFFFAOYSA-N
XLogP4.98
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanylmethyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 3-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanylmethyl]cyclobutane-1-carboxylic acid (CID 118902131) is 3-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanylmethyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanylmethyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanylmethyl]cyclobutane-1-carboxylic acid is N#Cc1ccc(-c2cnccc2SCC2CC(C(=O)O)C2)c2ccccc12.
What is the InChIKey of 3-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanylmethyl]cyclobutane-1-carboxylic acid?
The InChIKey is COYVNQIHXMRGKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O2S/c23-11-15-5-6-19(18-4-2-1-3-17(15)18)20-12-24-8-7-21(20)27-13-14-9-16(10-14)22(25)26/h1-8,12,14,16H,9-10,13H2,(H,25,26).
What are the key properties of 3-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanylmethyl]cyclobutane-1-carboxylic acid?
3-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanylmethyl]cyclobutane-1-carboxylic acid has a molecular weight of 374.47 g/mol, XLogP of 4.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanylmethyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 118902131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).