4-(3-ethynylanilino)thieno[3,2-c]pyridine-6-carboxylic acid

C16H10N2O2S — CID 53323251

IUPAC4-(3-ethynylanilino)thieno[3,2-c]pyridine-6-carboxylic acid
SMILESC#Cc1cccc(Nc2nc(C(=O)O)cc3sccc23)c1
InChIInChI=1S/C16H10N2O2S/c1-2-10-4-3-5-11(8-10)17-15-12-6-7-21-14(12)9-13(18-15)16(19)20/h1,3-9H,(H,17,18)(H,19,20)
InChIKeyBTPWIVGLVWDWHZ-UHFFFAOYSA-N
MW294.34 g/mol
LogP3.72
Rot. Bonds3

About 4-(3-ethynylanilino)thieno[3,2-c]pyridine-6-carboxylic acid

4-(3-ethynylanilino)thieno[3,2-c]pyridine-6-carboxylic acid (PubChem CID 53323251) has the molecular formula C16H10N2O2S and a molecular weight of 294.34 g/mol. Its IUPAC name is 4-(3-ethynylanilino)thieno[3,2-c]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name4-(3-ethynylanilino)thieno[3,2-c]pyridine-6-carboxylic acid
PubChem CID53323251
Molecular FormulaC16H10N2O2S
Molecular Weight294.34 g/mol
Exact Mass294.05
IUPAC Name4-(3-ethynylanilino)thieno[3,2-c]pyridine-6-carboxylic acid
SMILESC#Cc1cccc(Nc2nc(C(=O)O)cc3sccc23)c1
InChIInChI=1S/C16H10N2O2S/c1-2-10-4-3-5-11(8-10)17-15-12-6-7-21-14(12)9-13(18-15)16(19)20/h1,3-9H,(H,17,18)(H,19,20)
InChIKeyBTPWIVGLVWDWHZ-UHFFFAOYSA-N
XLogP3.72
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.34
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-ethynylanilino)thieno[3,2-c]pyridine-6-carboxylic acid?
The IUPAC name of 4-(3-ethynylanilino)thieno[3,2-c]pyridine-6-carboxylic acid (CID 53323251) is 4-(3-ethynylanilino)thieno[3,2-c]pyridine-6-carboxylic acid.
What is the SMILES notation for 4-(3-ethynylanilino)thieno[3,2-c]pyridine-6-carboxylic acid?
The canonical SMILES for 4-(3-ethynylanilino)thieno[3,2-c]pyridine-6-carboxylic acid is C#Cc1cccc(Nc2nc(C(=O)O)cc3sccc23)c1.
What is the InChIKey of 4-(3-ethynylanilino)thieno[3,2-c]pyridine-6-carboxylic acid?
The InChIKey is BTPWIVGLVWDWHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N2O2S/c1-2-10-4-3-5-11(8-10)17-15-12-6-7-21-14(12)9-13(18-15)16(19)20/h1,3-9H,(H,17,18)(H,19,20).
What are the key properties of 4-(3-ethynylanilino)thieno[3,2-c]pyridine-6-carboxylic acid?
4-(3-ethynylanilino)thieno[3,2-c]pyridine-6-carboxylic acid has a molecular weight of 294.34 g/mol, XLogP of 3.72, 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]pyridine-6-carboxylic acid is sourced from PubChem (CID 53323251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).