6-chloro-2-[cyclopropyl(thiophen-3-ylmethyl)amino]pyridine-3-carboxylic acid

C14H13ClN2O2S — CID 63380172

IUPAC6-chloro-2-[cyclopropyl(thiophen-3-ylmethyl)amino]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(Cl)nc1N(Cc1ccsc1)C1CC1
InChIInChI=1S/C14H13ClN2O2S/c15-12-4-3-11(14(18)19)13(16-12)17(10-1-2-10)7-9-5-6-20-8-9/h3-6,8,10H,1-2,7H2,(H,18,19)
InChIKeyZISOSJYTUUIDDA-UHFFFAOYSA-N
MW308.79 g/mol
LogP3.66
Rot. Bonds5

About 6-chloro-2-[cyclopropyl(thiophen-3-ylmethyl)amino]pyridine-3-carboxylic acid

6-chloro-2-[cyclopropyl(thiophen-3-ylmethyl)amino]pyridine-3-carboxylic acid (PubChem CID 63380172) has the molecular formula C14H13ClN2O2S and a molecular weight of 308.79 g/mol. Its IUPAC name is 6-chloro-2-[cyclopropyl(thiophen-3-ylmethyl)amino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-2-[cyclopropyl(thiophen-3-ylmethyl)amino]pyridine-3-carboxylic acid
PubChem CID63380172
Molecular FormulaC14H13ClN2O2S
Molecular Weight308.79 g/mol
Exact Mass308.04
IUPAC Name6-chloro-2-[cyclopropyl(thiophen-3-ylmethyl)amino]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(Cl)nc1N(Cc1ccsc1)C1CC1
InChIInChI=1S/C14H13ClN2O2S/c15-12-4-3-11(14(18)19)13(16-12)17(10-1-2-10)7-9-5-6-20-8-9/h3-6,8,10H,1-2,7H2,(H,18,19)
InChIKeyZISOSJYTUUIDDA-UHFFFAOYSA-N
XLogP3.66
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.79
LogP ≤ 53.66
H-Bond Donors ≤ 51
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 6-chloro-2-[cyclopropyl(thiophen-3-ylmethyl)amino]pyridine-3-carboxylic acid?
The IUPAC name of 6-chloro-2-[cyclopropyl(thiophen-3-ylmethyl)amino]pyridine-3-carboxylic acid (CID 63380172) is 6-chloro-2-[cyclopropyl(thiophen-3-ylmethyl)amino]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-chloro-2-[cyclopropyl(thiophen-3-ylmethyl)amino]pyridine-3-carboxylic acid?
The canonical SMILES for 6-chloro-2-[cyclopropyl(thiophen-3-ylmethyl)amino]pyridine-3-carboxylic acid is O=C(O)c1ccc(Cl)nc1N(Cc1ccsc1)C1CC1.
What is the InChIKey of 6-chloro-2-[cyclopropyl(thiophen-3-ylmethyl)amino]pyridine-3-carboxylic acid?
The InChIKey is ZISOSJYTUUIDDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O2S/c15-12-4-3-11(14(18)19)13(16-12)17(10-1-2-10)7-9-5-6-20-8-9/h3-6,8,10H,1-2,7H2,(H,18,19).
What are the key properties of 6-chloro-2-[cyclopropyl(thiophen-3-ylmethyl)amino]pyridine-3-carboxylic acid?
6-chloro-2-[cyclopropyl(thiophen-3-ylmethyl)amino]pyridine-3-carboxylic acid has a molecular weight of 308.79 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[cyclopropyl(thiophen-3-ylmethyl)amino]pyridine-3-carboxylic acid is sourced from PubChem (CID 63380172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).