3-[(3,5-dicyano-4-phenyl-2-pyridinyl)sulfanylmethyl]benzoic acid

C21H13N3O2S — CID 68596111

IUPAC3-[(3,5-dicyano-4-phenyl-2-pyridinyl)sulfanylmethyl]benzoic acid
SMILESN#Cc1cnc(SCc2cccc(C(=O)O)c2)c(C#N)c1-c1ccccc1
InChIInChI=1S/C21H13N3O2S/c22-10-17-12-24-20(18(11-23)19(17)15-6-2-1-3-7-15)27-13-14-5-4-8-16(9-14)21(25)26/h1-9,12H,13H2,(H,25,26)
InChIKeyNIEOZFINVHWHCA-UHFFFAOYSA-N
MW371.42 g/mol
LogP4.48
Rot. Bonds5

About 3-[(3,5-dicyano-4-phenyl-2-pyridinyl)sulfanylmethyl]benzoic acid

3-[(3,5-dicyano-4-phenyl-2-pyridinyl)sulfanylmethyl]benzoic acid (PubChem CID 68596111) has the molecular formula C21H13N3O2S and a molecular weight of 371.42 g/mol. Its IUPAC name is 3-[(3,5-dicyano-4-phenyl-2-pyridinyl)sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name3-[(3,5-dicyano-4-phenyl-2-pyridinyl)sulfanylmethyl]benzoic acid
PubChem CID68596111
Molecular FormulaC21H13N3O2S
Molecular Weight371.42 g/mol
Exact Mass371.07
IUPAC Name3-[(3,5-dicyano-4-phenyl-2-pyridinyl)sulfanylmethyl]benzoic acid
SMILESN#Cc1cnc(SCc2cccc(C(=O)O)c2)c(C#N)c1-c1ccccc1
InChIInChI=1S/C21H13N3O2S/c22-10-17-12-24-20(18(11-23)19(17)15-6-2-1-3-7-15)27-13-14-5-4-8-16(9-14)21(25)26/h1-9,12H,13H2,(H,25,26)
InChIKeyNIEOZFINVHWHCA-UHFFFAOYSA-N
XLogP4.48
TPSA97.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dicyano-4-phenyl-2-pyridinyl)sulfanylmethyl]benzoic acid?
The IUPAC name of 3-[(3,5-dicyano-4-phenyl-2-pyridinyl)sulfanylmethyl]benzoic acid (CID 68596111) is 3-[(3,5-dicyano-4-phenyl-2-pyridinyl)sulfanylmethyl]benzoic acid.
What is the SMILES notation for 3-[(3,5-dicyano-4-phenyl-2-pyridinyl)sulfanylmethyl]benzoic acid?
The canonical SMILES for 3-[(3,5-dicyano-4-phenyl-2-pyridinyl)sulfanylmethyl]benzoic acid is N#Cc1cnc(SCc2cccc(C(=O)O)c2)c(C#N)c1-c1ccccc1.
What is the InChIKey of 3-[(3,5-dicyano-4-phenyl-2-pyridinyl)sulfanylmethyl]benzoic acid?
The InChIKey is NIEOZFINVHWHCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13N3O2S/c22-10-17-12-24-20(18(11-23)19(17)15-6-2-1-3-7-15)27-13-14-5-4-8-16(9-14)21(25)26/h1-9,12H,13H2,(H,25,26).
What are the key properties of 3-[(3,5-dicyano-4-phenyl-2-pyridinyl)sulfanylmethyl]benzoic acid?
3-[(3,5-dicyano-4-phenyl-2-pyridinyl)sulfanylmethyl]benzoic acid has a molecular weight of 371.42 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dicyano-4-phenyl-2-pyridinyl)sulfanylmethyl]benzoic acid is sourced from PubChem (CID 68596111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).