5-[[(5-chloro-3-pyridinyl)-methylamino]methyl]thiophene-2-carboxylic acid

C12H11ClN2O2S — CID 171424415

IUPAC5-[[(5-chloro-3-pyridinyl)-methylamino]methyl]thiophene-2-carboxylic acid
SMILESCN(Cc1ccc(C(=O)O)s1)c1cncc(Cl)c1
InChIInChI=1S/C12H11ClN2O2S/c1-15(9-4-8(13)5-14-6-9)7-10-2-3-11(18-10)12(16)17/h2-6H,7H2,1H3,(H,16,17)
InChIKeyZOZACYUQKQRANF-UHFFFAOYSA-N
MW282.75 g/mol
LogP3.13
Rot. Bonds4

About 5-[[(5-chloro-3-pyridinyl)-methylamino]methyl]thiophene-2-carboxylic acid

5-[[(5-chloro-3-pyridinyl)-methylamino]methyl]thiophene-2-carboxylic acid (PubChem CID 171424415) has the molecular formula C12H11ClN2O2S and a molecular weight of 282.75 g/mol. Its IUPAC name is 5-[[(5-chloro-3-pyridinyl)-methylamino]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(5-chloro-3-pyridinyl)-methylamino]methyl]thiophene-2-carboxylic acid
PubChem CID171424415
Molecular FormulaC12H11ClN2O2S
Molecular Weight282.75 g/mol
Exact Mass282.02
IUPAC Name5-[[(5-chloro-3-pyridinyl)-methylamino]methyl]thiophene-2-carboxylic acid
SMILESCN(Cc1ccc(C(=O)O)s1)c1cncc(Cl)c1
InChIInChI=1S/C12H11ClN2O2S/c1-15(9-4-8(13)5-14-6-9)7-10-2-3-11(18-10)12(16)17/h2-6H,7H2,1H3,(H,16,17)
InChIKeyZOZACYUQKQRANF-UHFFFAOYSA-N
XLogP3.13
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.75
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-[[(5-chloro-3-pyridinyl)-methylamino]methyl]thiophene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[[(5-chloro-3-pyridinyl)-methylamino]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[[(5-chloro-3-pyridinyl)-methylamino]methyl]thiophene-2-carboxylic acid (CID 171424415) is 5-[[(5-chloro-3-pyridinyl)-methylamino]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[(5-chloro-3-pyridinyl)-methylamino]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[[(5-chloro-3-pyridinyl)-methylamino]methyl]thiophene-2-carboxylic acid is CN(Cc1ccc(C(=O)O)s1)c1cncc(Cl)c1.
What is the InChIKey of 5-[[(5-chloro-3-pyridinyl)-methylamino]methyl]thiophene-2-carboxylic acid?
The InChIKey is ZOZACYUQKQRANF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O2S/c1-15(9-4-8(13)5-14-6-9)7-10-2-3-11(18-10)12(16)17/h2-6H,7H2,1H3,(H,16,17).
What are the key properties of 5-[[(5-chloro-3-pyridinyl)-methylamino]methyl]thiophene-2-carboxylic acid?
5-[[(5-chloro-3-pyridinyl)-methylamino]methyl]thiophene-2-carboxylic acid has a molecular weight of 282.75 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(5-chloro-3-pyridinyl)-methylamino]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 171424415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).