5-[[(6-chloro-2-methyl-3-pyridinyl)amino]methyl]thiophene-3-carboxylic acid

C12H11ClN2O2S — CID 114049317

IUPAC5-[[(6-chloro-2-methyl-3-pyridinyl)amino]methyl]thiophene-3-carboxylic acid
SMILESCc1nc(Cl)ccc1NCc1cc(C(=O)O)cs1
InChIInChI=1S/C12H11ClN2O2S/c1-7-10(2-3-11(13)15-7)14-5-9-4-8(6-18-9)12(16)17/h2-4,6,14H,5H2,1H3,(H,16,17)
InChIKeyJFWIADREMMZEJU-UHFFFAOYSA-N
MW282.75 g/mol
LogP3.42
Rot. Bonds4

About 5-[[(6-chloro-2-methyl-3-pyridinyl)amino]methyl]thiophene-3-carboxylic acid

5-[[(6-chloro-2-methyl-3-pyridinyl)amino]methyl]thiophene-3-carboxylic acid (PubChem CID 114049317) has the molecular formula C12H11ClN2O2S and a molecular weight of 282.75 g/mol. Its IUPAC name is 5-[[(6-chloro-2-methyl-3-pyridinyl)amino]methyl]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name5-[[(6-chloro-2-methyl-3-pyridinyl)amino]methyl]thiophene-3-carboxylic acid
PubChem CID114049317
Molecular FormulaC12H11ClN2O2S
Molecular Weight282.75 g/mol
Exact Mass282.02
IUPAC Name5-[[(6-chloro-2-methyl-3-pyridinyl)amino]methyl]thiophene-3-carboxylic acid
SMILESCc1nc(Cl)ccc1NCc1cc(C(=O)O)cs1
InChIInChI=1S/C12H11ClN2O2S/c1-7-10(2-3-11(13)15-7)14-5-9-4-8(6-18-9)12(16)17/h2-4,6,14H,5H2,1H3,(H,16,17)
InChIKeyJFWIADREMMZEJU-UHFFFAOYSA-N
XLogP3.42
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.75
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[(6-chloro-2-methyl-3-pyridinyl)amino]methyl]thiophene-3-carboxylic acid?
The IUPAC name of 5-[[(6-chloro-2-methyl-3-pyridinyl)amino]methyl]thiophene-3-carboxylic acid (CID 114049317) is 5-[[(6-chloro-2-methyl-3-pyridinyl)amino]methyl]thiophene-3-carboxylic acid.
What is the SMILES notation for 5-[[(6-chloro-2-methyl-3-pyridinyl)amino]methyl]thiophene-3-carboxylic acid?
The canonical SMILES for 5-[[(6-chloro-2-methyl-3-pyridinyl)amino]methyl]thiophene-3-carboxylic acid is Cc1nc(Cl)ccc1NCc1cc(C(=O)O)cs1.
What is the InChIKey of 5-[[(6-chloro-2-methyl-3-pyridinyl)amino]methyl]thiophene-3-carboxylic acid?
The InChIKey is JFWIADREMMZEJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O2S/c1-7-10(2-3-11(13)15-7)14-5-9-4-8(6-18-9)12(16)17/h2-4,6,14H,5H2,1H3,(H,16,17).
What are the key properties of 5-[[(6-chloro-2-methyl-3-pyridinyl)amino]methyl]thiophene-3-carboxylic acid?
5-[[(6-chloro-2-methyl-3-pyridinyl)amino]methyl]thiophene-3-carboxylic acid has a molecular weight of 282.75 g/mol, XLogP of 3.42, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(6-chloro-2-methyl-3-pyridinyl)amino]methyl]thiophene-3-carboxylic acid is sourced from PubChem (CID 114049317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).