4-[(3-cyano-4,6-dithiophen-2-yl-2-pyridinyl)sulfanylmethyl]benzoic acid

C22H14N2O2S3 — CID 3372165

IUPAC4-[(3-cyano-4,6-dithiophen-2-yl-2-pyridinyl)sulfanylmethyl]benzoic acid
SMILESN#Cc1c(-c2cccs2)cc(-c2cccs2)nc1SCc1ccc(C(=O)O)cc1
InChIInChI=1S/C22H14N2O2S3/c23-12-17-16(19-3-1-9-27-19)11-18(20-4-2-10-28-20)24-21(17)29-13-14-5-7-15(8-6-14)22(25)26/h1-11H,13H2,(H,25,26)
InChIKeySRYHLJUVSCMIDM-UHFFFAOYSA-N
MW434.57 g/mol
LogP6.40
Rot. Bonds6

About 4-[(3-cyano-4,6-dithiophen-2-yl-2-pyridinyl)sulfanylmethyl]benzoic acid

4-[(3-cyano-4,6-dithiophen-2-yl-2-pyridinyl)sulfanylmethyl]benzoic acid (PubChem CID 3372165) has the molecular formula C22H14N2O2S3 and a molecular weight of 434.57 g/mol. Its IUPAC name is 4-[(3-cyano-4,6-dithiophen-2-yl-2-pyridinyl)sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name4-[(3-cyano-4,6-dithiophen-2-yl-2-pyridinyl)sulfanylmethyl]benzoic acid
PubChem CID3372165
Molecular FormulaC22H14N2O2S3
Molecular Weight434.57 g/mol
Exact Mass434.02
IUPAC Name4-[(3-cyano-4,6-dithiophen-2-yl-2-pyridinyl)sulfanylmethyl]benzoic acid
SMILESN#Cc1c(-c2cccs2)cc(-c2cccs2)nc1SCc1ccc(C(=O)O)cc1
InChIInChI=1S/C22H14N2O2S3/c23-12-17-16(19-3-1-9-27-19)11-18(20-4-2-10-28-20)24-21(17)29-13-14-5-7-15(8-6-14)22(25)26/h1-11H,13H2,(H,25,26)
InChIKeySRYHLJUVSCMIDM-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-[(3-cyano-4,6-dithiophen-2-yl-2-pyridinyl)sulfanylmethyl]benzoic acid?
The IUPAC name of 4-[(3-cyano-4,6-dithiophen-2-yl-2-pyridinyl)sulfanylmethyl]benzoic acid (CID 3372165) is 4-[(3-cyano-4,6-dithiophen-2-yl-2-pyridinyl)sulfanylmethyl]benzoic acid.
What is the SMILES notation for 4-[(3-cyano-4,6-dithiophen-2-yl-2-pyridinyl)sulfanylmethyl]benzoic acid?
The canonical SMILES for 4-[(3-cyano-4,6-dithiophen-2-yl-2-pyridinyl)sulfanylmethyl]benzoic acid is N#Cc1c(-c2cccs2)cc(-c2cccs2)nc1SCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(3-cyano-4,6-dithiophen-2-yl-2-pyridinyl)sulfanylmethyl]benzoic acid?
The InChIKey is SRYHLJUVSCMIDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14N2O2S3/c23-12-17-16(19-3-1-9-27-19)11-18(20-4-2-10-28-20)24-21(17)29-13-14-5-7-15(8-6-14)22(25)26/h1-11H,13H2,(H,25,26).
What are the key properties of 4-[(3-cyano-4,6-dithiophen-2-yl-2-pyridinyl)sulfanylmethyl]benzoic acid?
4-[(3-cyano-4,6-dithiophen-2-yl-2-pyridinyl)sulfanylmethyl]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-[(3-cyano-4,6-dithiophen-2-yl-2-pyridinyl)sulfanylmethyl]benzoic acid is sourced from PubChem (CID 3372165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).