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

C22H18N2O2S — CID 118902123

IUPAC1-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanylmethyl]cyclobutane-1-carboxylic acid
SMILESN#Cc1ccc(-c2cnccc2SCC2(C(=O)O)CCC2)c2ccccc12
InChIInChI=1S/C22H18N2O2S/c23-12-15-6-7-18(17-5-2-1-4-16(15)17)19-13-24-11-8-20(19)27-14-22(21(25)26)9-3-10-22/h1-2,4-8,11,13H,3,9-10,14H2,(H,25,26)
InChIKeyCAWFCVLCWRRSIW-UHFFFAOYSA-N
MW374.47 g/mol
LogP5.12
Rot. Bonds5

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

1-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanylmethyl]cyclobutane-1-carboxylic acid (PubChem CID 118902123) has the molecular formula C22H18N2O2S and a molecular weight of 374.47 g/mol. Its IUPAC name is 1-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanylmethyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanylmethyl]cyclobutane-1-carboxylic acid
PubChem CID118902123
Molecular FormulaC22H18N2O2S
Molecular Weight374.47 g/mol
Exact Mass374.11
IUPAC Name1-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanylmethyl]cyclobutane-1-carboxylic acid
SMILESN#Cc1ccc(-c2cnccc2SCC2(C(=O)O)CCC2)c2ccccc12
InChIInChI=1S/C22H18N2O2S/c23-12-15-6-7-18(17-5-2-1-4-16(15)17)19-13-24-11-8-20(19)27-14-22(21(25)26)9-3-10-22/h1-2,4-8,11,13H,3,9-10,14H2,(H,25,26)
InChIKeyCAWFCVLCWRRSIW-UHFFFAOYSA-N
XLogP5.12
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.47
LogP ≤ 55.12
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]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanylmethyl]cyclobutane-1-carboxylic acid (CID 118902123) is 1-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanylmethyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanylmethyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanylmethyl]cyclobutane-1-carboxylic acid is N#Cc1ccc(-c2cnccc2SCC2(C(=O)O)CCC2)c2ccccc12.
What is the InChIKey of 1-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanylmethyl]cyclobutane-1-carboxylic acid?
The InChIKey is CAWFCVLCWRRSIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O2S/c23-12-15-6-7-18(17-5-2-1-4-16(15)17)19-13-24-11-8-20(19)27-14-22(21(25)26)9-3-10-22/h1-2,4-8,11,13H,3,9-10,14H2,(H,25,26).
What are the key properties of 1-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanylmethyl]cyclobutane-1-carboxylic acid?
1-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanylmethyl]cyclobutane-1-carboxylic acid has a molecular weight of 374.47 g/mol, XLogP of 5.12, 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]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 118902123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).