4-[5-cyano-4-thiophen-2-yl-6-(thiophen-2-ylmethylsulfanyl)-2-pyridinyl]benzoic acid

C22H14N2O2S3 — CID 3531968

IUPAC4-[5-cyano-4-thiophen-2-yl-6-(thiophen-2-ylmethylsulfanyl)-2-pyridinyl]benzoic acid
SMILESN#Cc1c(-c2cccs2)cc(-c2ccc(C(=O)O)cc2)nc1SCc1cccs1
InChIInChI=1S/C22H14N2O2S3/c23-12-18-17(20-4-2-10-28-20)11-19(14-5-7-15(8-6-14)22(25)26)24-21(18)29-13-16-3-1-9-27-16/h1-11H,13H2,(H,25,26)
InChIKeyABWVOEQCDGMVPF-UHFFFAOYSA-N
MW434.57 g/mol
LogP6.40
Rot. Bonds6

About 4-[5-cyano-4-thiophen-2-yl-6-(thiophen-2-ylmethylsulfanyl)-2-pyridinyl]benzoic acid

4-[5-cyano-4-thiophen-2-yl-6-(thiophen-2-ylmethylsulfanyl)-2-pyridinyl]benzoic acid (PubChem CID 3531968) has the molecular formula C22H14N2O2S3 and a molecular weight of 434.57 g/mol. Its IUPAC name is 4-[5-cyano-4-thiophen-2-yl-6-(thiophen-2-ylmethylsulfanyl)-2-pyridinyl]benzoic acid.

Molecular Properties

Compound Name4-[5-cyano-4-thiophen-2-yl-6-(thiophen-2-ylmethylsulfanyl)-2-pyridinyl]benzoic acid
PubChem CID3531968
Molecular FormulaC22H14N2O2S3
Molecular Weight434.57 g/mol
Exact Mass434.02
IUPAC Name4-[5-cyano-4-thiophen-2-yl-6-(thiophen-2-ylmethylsulfanyl)-2-pyridinyl]benzoic acid
SMILESN#Cc1c(-c2cccs2)cc(-c2ccc(C(=O)O)cc2)nc1SCc1cccs1
InChIInChI=1S/C22H14N2O2S3/c23-12-18-17(20-4-2-10-28-20)11-19(14-5-7-15(8-6-14)22(25)26)24-21(18)29-13-16-3-1-9-27-16/h1-11H,13H2,(H,25,26)
InChIKeyABWVOEQCDGMVPF-UHFFFAOYSA-N
XLogP6.40
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.57
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-cyano-4-thiophen-2-yl-6-(thiophen-2-ylmethylsulfanyl)-2-pyridinyl]benzoic acid?
The IUPAC name of 4-[5-cyano-4-thiophen-2-yl-6-(thiophen-2-ylmethylsulfanyl)-2-pyridinyl]benzoic acid (CID 3531968) is 4-[5-cyano-4-thiophen-2-yl-6-(thiophen-2-ylmethylsulfanyl)-2-pyridinyl]benzoic acid.
What is the SMILES notation for 4-[5-cyano-4-thiophen-2-yl-6-(thiophen-2-ylmethylsulfanyl)-2-pyridinyl]benzoic acid?
The canonical SMILES for 4-[5-cyano-4-thiophen-2-yl-6-(thiophen-2-ylmethylsulfanyl)-2-pyridinyl]benzoic acid is N#Cc1c(-c2cccs2)cc(-c2ccc(C(=O)O)cc2)nc1SCc1cccs1.
What is the InChIKey of 4-[5-cyano-4-thiophen-2-yl-6-(thiophen-2-ylmethylsulfanyl)-2-pyridinyl]benzoic acid?
The InChIKey is ABWVOEQCDGMVPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14N2O2S3/c23-12-18-17(20-4-2-10-28-20)11-19(14-5-7-15(8-6-14)22(25)26)24-21(18)29-13-16-3-1-9-27-16/h1-11H,13H2,(H,25,26).
What are the key properties of 4-[5-cyano-4-thiophen-2-yl-6-(thiophen-2-ylmethylsulfanyl)-2-pyridinyl]benzoic acid?
4-[5-cyano-4-thiophen-2-yl-6-(thiophen-2-ylmethylsulfanyl)-2-pyridinyl]benzoic acid has a molecular weight of 434.57 g/mol, XLogP of 6.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-cyano-4-thiophen-2-yl-6-(thiophen-2-ylmethylsulfanyl)-2-pyridinyl]benzoic acid is sourced from PubChem (CID 3531968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).