3-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]benzoic acid

C23H14N2O2S — CID 118902137

IUPAC3-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]benzoic acid
SMILESN#Cc1ccc(-c2cnccc2Sc2cccc(C(=O)O)c2)c2ccccc12
InChIInChI=1S/C23H14N2O2S/c24-13-16-8-9-20(19-7-2-1-6-18(16)19)21-14-25-11-10-22(21)28-17-5-3-4-15(12-17)23(26)27/h1-12,14H,(H,26,27)
InChIKeyUKWBXSPBJBIAAI-UHFFFAOYSA-N
MW382.44 g/mol
LogP5.62
Rot. Bonds4

About 3-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]benzoic acid

3-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]benzoic acid (PubChem CID 118902137) has the molecular formula C23H14N2O2S and a molecular weight of 382.44 g/mol. Its IUPAC name is 3-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]benzoic acid.

Molecular Properties

Compound Name3-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]benzoic acid
PubChem CID118902137
Molecular FormulaC23H14N2O2S
Molecular Weight382.44 g/mol
Exact Mass382.08
IUPAC Name3-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]benzoic acid
SMILESN#Cc1ccc(-c2cnccc2Sc2cccc(C(=O)O)c2)c2ccccc12
InChIInChI=1S/C23H14N2O2S/c24-13-16-8-9-20(19-7-2-1-6-18(16)19)21-14-25-11-10-22(21)28-17-5-3-4-15(12-17)23(26)27/h1-12,14H,(H,26,27)
InChIKeyUKWBXSPBJBIAAI-UHFFFAOYSA-N
XLogP5.62
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.44
LogP ≤ 55.62
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]sulfanyl]benzoic acid?
The IUPAC name of 3-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]benzoic acid (CID 118902137) is 3-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]benzoic acid.
What is the SMILES notation for 3-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]benzoic acid?
The canonical SMILES for 3-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]benzoic acid is N#Cc1ccc(-c2cnccc2Sc2cccc(C(=O)O)c2)c2ccccc12.
What is the InChIKey of 3-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]benzoic acid?
The InChIKey is UKWBXSPBJBIAAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14N2O2S/c24-13-16-8-9-20(19-7-2-1-6-18(16)19)21-14-25-11-10-22(21)28-17-5-3-4-15(12-17)23(26)27/h1-12,14H,(H,26,27).
What are the key properties of 3-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]benzoic acid?
3-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]benzoic acid has a molecular weight of 382.44 g/mol, XLogP of 5.62, 4 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]sulfanyl]benzoic acid is sourced from PubChem (CID 118902137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).