4-isocyano-3-(naphthalen-2-ylmethyl)-5-pyridin-4-ylthiophene-2-carboxylic acid

C22H14N2O2S — CID 88589331

IUPAC4-isocyano-3-(naphthalen-2-ylmethyl)-5-pyridin-4-ylthiophene-2-carboxylic acid
SMILES[C-]#[N+]c1c(-c2ccncc2)sc(C(=O)O)c1Cc1ccc2ccccc2c1
InChIInChI=1S/C22H14N2O2S/c1-23-19-18(13-14-6-7-15-4-2-3-5-17(15)12-14)21(22(25)26)27-20(19)16-8-10-24-11-9-16/h2-12H,13H2,(H,25,26)
InChIKeyQAVFPZWQOAHQBG-UHFFFAOYSA-N
MW370.43 g/mol
LogP5.80
Rot. Bonds4

About 4-isocyano-3-(naphthalen-2-ylmethyl)-5-pyridin-4-ylthiophene-2-carboxylic acid

4-isocyano-3-(naphthalen-2-ylmethyl)-5-pyridin-4-ylthiophene-2-carboxylic acid (PubChem CID 88589331) has the molecular formula C22H14N2O2S and a molecular weight of 370.43 g/mol. Its IUPAC name is 4-isocyano-3-(naphthalen-2-ylmethyl)-5-pyridin-4-ylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-isocyano-3-(naphthalen-2-ylmethyl)-5-pyridin-4-ylthiophene-2-carboxylic acid
PubChem CID88589331
Molecular FormulaC22H14N2O2S
Molecular Weight370.43 g/mol
Exact Mass370.08
IUPAC Name4-isocyano-3-(naphthalen-2-ylmethyl)-5-pyridin-4-ylthiophene-2-carboxylic acid
SMILES[C-]#[N+]c1c(-c2ccncc2)sc(C(=O)O)c1Cc1ccc2ccccc2c1
InChIInChI=1S/C22H14N2O2S/c1-23-19-18(13-14-6-7-15-4-2-3-5-17(15)12-14)21(22(25)26)27-20(19)16-8-10-24-11-9-16/h2-12H,13H2,(H,25,26)
InChIKeyQAVFPZWQOAHQBG-UHFFFAOYSA-N
XLogP5.80
TPSA54.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.43
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-isocyano-3-(naphthalen-2-ylmethyl)-5-pyridin-4-ylthiophene-2-carboxylic acid?
The IUPAC name of 4-isocyano-3-(naphthalen-2-ylmethyl)-5-pyridin-4-ylthiophene-2-carboxylic acid (CID 88589331) is 4-isocyano-3-(naphthalen-2-ylmethyl)-5-pyridin-4-ylthiophene-2-carboxylic acid.
What is the SMILES notation for 4-isocyano-3-(naphthalen-2-ylmethyl)-5-pyridin-4-ylthiophene-2-carboxylic acid?
The canonical SMILES for 4-isocyano-3-(naphthalen-2-ylmethyl)-5-pyridin-4-ylthiophene-2-carboxylic acid is [C-]#[N+]c1c(-c2ccncc2)sc(C(=O)O)c1Cc1ccc2ccccc2c1.
What is the InChIKey of 4-isocyano-3-(naphthalen-2-ylmethyl)-5-pyridin-4-ylthiophene-2-carboxylic acid?
The InChIKey is QAVFPZWQOAHQBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14N2O2S/c1-23-19-18(13-14-6-7-15-4-2-3-5-17(15)12-14)21(22(25)26)27-20(19)16-8-10-24-11-9-16/h2-12H,13H2,(H,25,26).
What are the key properties of 4-isocyano-3-(naphthalen-2-ylmethyl)-5-pyridin-4-ylthiophene-2-carboxylic acid?
4-isocyano-3-(naphthalen-2-ylmethyl)-5-pyridin-4-ylthiophene-2-carboxylic acid has a molecular weight of 370.43 g/mol, XLogP of 5.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isocyano-3-(naphthalen-2-ylmethyl)-5-pyridin-4-ylthiophene-2-carboxylic acid is sourced from PubChem (CID 88589331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).