4-(3-ethynylanilino)thieno[3,2-c]quinoline-7-carboxylic acid

C20H12N2O2S — CID 50941961

IUPAC4-(3-ethynylanilino)thieno[3,2-c]quinoline-7-carboxylic acid
SMILESC#Cc1cccc(Nc2nc3cc(C(=O)O)ccc3c3sccc23)c1
InChIInChI=1S/C20H12N2O2S/c1-2-12-4-3-5-14(10-12)21-19-16-8-9-25-18(16)15-7-6-13(20(23)24)11-17(15)22-19/h1,3-11H,(H,21,22)(H,23,24)
InChIKeyGLBYISGBPQGJHS-UHFFFAOYSA-N
MW344.40 g/mol
LogP4.87
Rot. Bonds3

About 4-(3-ethynylanilino)thieno[3,2-c]quinoline-7-carboxylic acid

4-(3-ethynylanilino)thieno[3,2-c]quinoline-7-carboxylic acid (PubChem CID 50941961) has the molecular formula C20H12N2O2S and a molecular weight of 344.40 g/mol. Its IUPAC name is 4-(3-ethynylanilino)thieno[3,2-c]quinoline-7-carboxylic acid.

Molecular Properties

Compound Name4-(3-ethynylanilino)thieno[3,2-c]quinoline-7-carboxylic acid
PubChem CID50941961
Molecular FormulaC20H12N2O2S
Molecular Weight344.40 g/mol
Exact Mass344.06
IUPAC Name4-(3-ethynylanilino)thieno[3,2-c]quinoline-7-carboxylic acid
SMILESC#Cc1cccc(Nc2nc3cc(C(=O)O)ccc3c3sccc23)c1
InChIInChI=1S/C20H12N2O2S/c1-2-12-4-3-5-14(10-12)21-19-16-8-9-25-18(16)15-7-6-13(20(23)24)11-17(15)22-19/h1,3-11H,(H,21,22)(H,23,24)
InChIKeyGLBYISGBPQGJHS-UHFFFAOYSA-N
XLogP4.87
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.40
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(3-Hydroxypropylamino)thieno[3,2-c]quinoline-7-carboxylic acid
CID 50941855
4-(3-Chloroanilino)thieno[3,2-c]quinoline-7-carboxylic acid
CID 50941959
4-(2-Chlorophenylamino)thieno[3,2-c]quinoline-6-carboxylic acid
CID 58189540
2-(7-Acetyl-4-(methoxymethyl)-3-methylbenzo[b]thiophene-2-carboxamido)quinoline-5-carboxylic acid
CID 118658374
4-Anilinothieno[3,2-c]pyridine-6-carboxylic acid
CID 53317960
4-[3-(Methylcarbamoyl)anilino]thieno[3,2-c]pyridine-6-carboxylic acid
CID 53317962
4-(2-Methylanilino)thieno[3,2-c]pyridine-6-carboxylic acid
CID 53320599
4-(3-Fluoroanilino)thieno[3,2-c]pyridine-6-carboxylic acid
CID 53323250
4-(3-Ethynylanilino)thieno[3,2-c]pyridine-6-carboxylic acid
CID 53323251
4-(2-Phenylethylamino)thieno[3,2-c]pyridine-6-carboxylic acid
CID 53325334
4-(4-Fluoroanilino)thieno[3,2-c]pyridine-6-carboxylic acid
CID 53325886
4-[2-(Dimethylamino)ethylamino]thieno[3,2-c]quinoline-7-carboxylic acid
CID 50941858

Frequently Asked Questions

What is the IUPAC name of 4-(3-ethynylanilino)thieno[3,2-c]quinoline-7-carboxylic acid?
The IUPAC name of 4-(3-ethynylanilino)thieno[3,2-c]quinoline-7-carboxylic acid (CID 50941961) is 4-(3-ethynylanilino)thieno[3,2-c]quinoline-7-carboxylic acid.
What is the SMILES notation for 4-(3-ethynylanilino)thieno[3,2-c]quinoline-7-carboxylic acid?
The canonical SMILES for 4-(3-ethynylanilino)thieno[3,2-c]quinoline-7-carboxylic acid is C#Cc1cccc(Nc2nc3cc(C(=O)O)ccc3c3sccc23)c1.
What is the InChIKey of 4-(3-ethynylanilino)thieno[3,2-c]quinoline-7-carboxylic acid?
The InChIKey is GLBYISGBPQGJHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12N2O2S/c1-2-12-4-3-5-14(10-12)21-19-16-8-9-25-18(16)15-7-6-13(20(23)24)11-17(15)22-19/h1,3-11H,(H,21,22)(H,23,24).
What are the key properties of 4-(3-ethynylanilino)thieno[3,2-c]quinoline-7-carboxylic acid?
4-(3-ethynylanilino)thieno[3,2-c]quinoline-7-carboxylic acid has a molecular weight of 344.40 g/mol, XLogP of 4.87, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethynylanilino)thieno[3,2-c]quinoline-7-carboxylic acid is sourced from PubChem (CID 50941961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).