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

C23H14N2O2S — CID 118902148

IUPAC4-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]benzoic acid
SMILESN#Cc1ccc(-c2cnccc2Sc2ccc(C(=O)O)cc2)c2ccccc12
InChIInChI=1S/C23H14N2O2S/c24-13-16-7-10-20(19-4-2-1-3-18(16)19)21-14-25-12-11-22(21)28-17-8-5-15(6-9-17)23(26)27/h1-12,14H,(H,26,27)
InChIKeyHERDRRDICZJQAW-UHFFFAOYSA-N
MW382.44 g/mol
LogP5.62
Rot. Bonds4

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

4-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]benzoic acid (PubChem CID 118902148) has the molecular formula C23H14N2O2S and a molecular weight of 382.44 g/mol. Its IUPAC name is 4-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]benzoic acid.

Molecular Properties

Compound Name4-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]benzoic acid
PubChem CID118902148
Molecular FormulaC23H14N2O2S
Molecular Weight382.44 g/mol
Exact Mass382.08
IUPAC Name4-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]benzoic acid
SMILESN#Cc1ccc(-c2cnccc2Sc2ccc(C(=O)O)cc2)c2ccccc12
InChIInChI=1S/C23H14N2O2S/c24-13-16-7-10-20(19-4-2-1-3-18(16)19)21-14-25-12-11-22(21)28-17-8-5-15(6-9-17)23(26)27/h1-12,14H,(H,26,27)
InChIKeyHERDRRDICZJQAW-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

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

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Related Compounds

Verinurad
CID 54767229
5-(Pyridin-4-yl)-1-naphthoic Acid
CID 22118910
3-[(3,5-Dicyano-4-phenyl-2-pyridinyl)sulfanylmethyl]benzoic acid
CID 68596111
2-(2-Naphthalen-2-yl-2-oxoethyl)sulfanylpyridine-3-carboxylic acid
CID 4262514
Sodium 2-[[3-[(4-cyanonaphthalen-1-yl)amino]-4-pyridinyl]sulfanylmethyl]benzoate
CID 163196377
CID 137464191
CID 137464191
Sodium 2-[[3-[(4-cyanonaphthalen-1-yl)-methylamino]-4-pyridinyl]sulfanylmethyl]benzoate
CID 168269178
Sodium 4-[[3-[(4-cyanonaphthalen-1-yl)amino]-4-pyridinyl]sulfanylmethyl]benzoate
CID 168270036
Sodium 3-[[3-[(4-cyanonaphthalen-1-yl)amino]-4-pyridinyl]sulfanylmethyl]benzoate
CID 168274986
Sodium 2-[4-[[3-[(4-cyanonaphthalen-1-yl)amino]-4-pyridinyl]sulfanylmethyl]phenyl]benzoate
CID 168281181
Sodium 3-[[3-[(4-cyanonaphthalen-1-yl)-methylamino]-4-pyridinyl]sulfanylmethyl]benzoate
CID 168287910
Sodium 4-[[3-[(4-cyanonaphthalen-1-yl)-methylamino]-4-pyridinyl]sulfanylmethyl]benzoate
CID 168292711

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]benzoic acid?
The IUPAC name of 4-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]benzoic acid (CID 118902148) is 4-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]benzoic acid.
What is the SMILES notation for 4-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]benzoic acid?
The canonical SMILES for 4-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]benzoic acid is N#Cc1ccc(-c2cnccc2Sc2ccc(C(=O)O)cc2)c2ccccc12.
What is the InChIKey of 4-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]benzoic acid?
The InChIKey is HERDRRDICZJQAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14N2O2S/c24-13-16-7-10-20(19-4-2-1-3-18(16)19)21-14-25-12-11-22(21)28-17-8-5-15(6-9-17)23(26)27/h1-12,14H,(H,26,27).
What are the key properties of 4-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]benzoic acid?
4-[[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 4-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]benzoic acid is sourced from PubChem (CID 118902148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).