3-[(E)-cyano(1H-quinolin-2-ylidene)methyl]-1-benzothiophene-2-carboxylic acid

C20H12N2O2S — CID 6868866

IUPAC3-[(E)-cyano(1H-quinolin-2-ylidene)methyl]-1-benzothiophene-2-carboxylic acid
SMILESN#C/C(=C1\C=Cc2ccccc2N1)c1c(C(=O)O)sc2ccccc12
InChIInChI=1S/C20H12N2O2S/c21-11-14(16-10-9-12-5-1-3-7-15(12)22-16)18-13-6-2-4-8-17(13)25-19(18)20(23)24/h1-10,22H,(H,23,24)/b16-14-
InChIKeySQUZLIXKMOJEES-PEZBUJJGSA-N
MW344.40 g/mol
LogP4.97
Rot. Bonds2

About 3-[(E)-cyano(1H-quinolin-2-ylidene)methyl]-1-benzothiophene-2-carboxylic acid

3-[(E)-cyano(1H-quinolin-2-ylidene)methyl]-1-benzothiophene-2-carboxylic acid (PubChem CID 6868866) has the molecular formula C20H12N2O2S and a molecular weight of 344.40 g/mol. Its IUPAC name is 3-[(E)-cyano(1H-quinolin-2-ylidene)methyl]-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(E)-cyano(1H-quinolin-2-ylidene)methyl]-1-benzothiophene-2-carboxylic acid
PubChem CID6868866
Molecular FormulaC20H12N2O2S
Molecular Weight344.40 g/mol
Exact Mass344.06
IUPAC Name3-[(E)-cyano(1H-quinolin-2-ylidene)methyl]-1-benzothiophene-2-carboxylic acid
SMILESN#C/C(=C1\C=Cc2ccccc2N1)c1c(C(=O)O)sc2ccccc12
InChIInChI=1S/C20H12N2O2S/c21-11-14(16-10-9-12-5-1-3-7-15(12)22-16)18-13-6-2-4-8-17(13)25-19(18)20(23)24/h1-10,22H,(H,23,24)/b16-14-
InChIKeySQUZLIXKMOJEES-PEZBUJJGSA-N
XLogP4.97
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.40
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-cyano(1H-quinolin-2-ylidene)methyl]-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-[(E)-cyano(1H-quinolin-2-ylidene)methyl]-1-benzothiophene-2-carboxylic acid (CID 6868866) is 3-[(E)-cyano(1H-quinolin-2-ylidene)methyl]-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(E)-cyano(1H-quinolin-2-ylidene)methyl]-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-[(E)-cyano(1H-quinolin-2-ylidene)methyl]-1-benzothiophene-2-carboxylic acid is N#C/C(=C1\C=Cc2ccccc2N1)c1c(C(=O)O)sc2ccccc12.
What is the InChIKey of 3-[(E)-cyano(1H-quinolin-2-ylidene)methyl]-1-benzothiophene-2-carboxylic acid?
The InChIKey is SQUZLIXKMOJEES-PEZBUJJGSA-N. The full InChI is InChI=1S/C20H12N2O2S/c21-11-14(16-10-9-12-5-1-3-7-15(12)22-16)18-13-6-2-4-8-17(13)25-19(18)20(23)24/h1-10,22H,(H,23,24)/b16-14-.
What are the key properties of 3-[(E)-cyano(1H-quinolin-2-ylidene)methyl]-1-benzothiophene-2-carboxylic acid?
3-[(E)-cyano(1H-quinolin-2-ylidene)methyl]-1-benzothiophene-2-carboxylic acid has a molecular weight of 344.40 g/mol, XLogP of 4.97, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-cyano(1H-quinolin-2-ylidene)methyl]-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 6868866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).