3-(1-benzothiophen-2-ylmethylamino)pyridine-4-carboxylic acid

C15H12N2O2S — CID 127032036

IUPAC3-(1-benzothiophen-2-ylmethylamino)pyridine-4-carboxylic acid
SMILESO=C(O)c1ccncc1NCc1cc2ccccc2s1
InChIInChI=1S/C15H12N2O2S/c18-15(19)12-5-6-16-9-13(12)17-8-11-7-10-3-1-2-4-14(10)20-11/h1-7,9,17H,8H2,(H,18,19)
InChIKeyQJRHVJKUHPDCIE-UHFFFAOYSA-N
MW284.34 g/mol
LogP3.61
Rot. Bonds4

About 3-(1-benzothiophen-2-ylmethylamino)pyridine-4-carboxylic acid

3-(1-benzothiophen-2-ylmethylamino)pyridine-4-carboxylic acid (PubChem CID 127032036) has the molecular formula C15H12N2O2S and a molecular weight of 284.34 g/mol. Its IUPAC name is 3-(1-benzothiophen-2-ylmethylamino)pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-(1-benzothiophen-2-ylmethylamino)pyridine-4-carboxylic acid
PubChem CID127032036
Molecular FormulaC15H12N2O2S
Molecular Weight284.34 g/mol
Exact Mass284.06
IUPAC Name3-(1-benzothiophen-2-ylmethylamino)pyridine-4-carboxylic acid
SMILESO=C(O)c1ccncc1NCc1cc2ccccc2s1
InChIInChI=1S/C15H12N2O2S/c18-15(19)12-5-6-16-9-13(12)17-8-11-7-10-3-1-2-4-14(10)20-11/h1-7,9,17H,8H2,(H,18,19)
InChIKeyQJRHVJKUHPDCIE-UHFFFAOYSA-N
XLogP3.61
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzothiophen-2-ylmethylamino)pyridine-4-carboxylic acid?
The IUPAC name of 3-(1-benzothiophen-2-ylmethylamino)pyridine-4-carboxylic acid (CID 127032036) is 3-(1-benzothiophen-2-ylmethylamino)pyridine-4-carboxylic acid.
What is the SMILES notation for 3-(1-benzothiophen-2-ylmethylamino)pyridine-4-carboxylic acid?
The canonical SMILES for 3-(1-benzothiophen-2-ylmethylamino)pyridine-4-carboxylic acid is O=C(O)c1ccncc1NCc1cc2ccccc2s1.
What is the InChIKey of 3-(1-benzothiophen-2-ylmethylamino)pyridine-4-carboxylic acid?
The InChIKey is QJRHVJKUHPDCIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O2S/c18-15(19)12-5-6-16-9-13(12)17-8-11-7-10-3-1-2-4-14(10)20-11/h1-7,9,17H,8H2,(H,18,19).
What are the key properties of 3-(1-benzothiophen-2-ylmethylamino)pyridine-4-carboxylic acid?
3-(1-benzothiophen-2-ylmethylamino)pyridine-4-carboxylic acid has a molecular weight of 284.34 g/mol, XLogP of 3.61, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzothiophen-2-ylmethylamino)pyridine-4-carboxylic acid is sourced from PubChem (CID 127032036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).