2-[3-(ethylamino)-3-oxopropyl]sulfanyl-4,6-dimethylpyridine-3-carboxylic acid

C13H18N2O3S — CID 55061386

IUPAC2-[3-(ethylamino)-3-oxopropyl]sulfanyl-4,6-dimethylpyridine-3-carboxylic acid
SMILESCCNC(=O)CCSc1nc(C)cc(C)c1C(=O)O
InChIInChI=1S/C13H18N2O3S/c1-4-14-10(16)5-6-19-12-11(13(17)18)8(2)7-9(3)15-12/h7H,4-6H2,1-3H3,(H,14,16)(H,17,18)
InChIKeyCCPOFVXTGVCVEP-UHFFFAOYSA-N
MW282.37 g/mol
LogP2.01
Rot. Bonds6

About 2-[3-(ethylamino)-3-oxopropyl]sulfanyl-4,6-dimethylpyridine-3-carboxylic acid

2-[3-(ethylamino)-3-oxopropyl]sulfanyl-4,6-dimethylpyridine-3-carboxylic acid (PubChem CID 55061386) has the molecular formula C13H18N2O3S and a molecular weight of 282.37 g/mol. Its IUPAC name is 2-[3-(ethylamino)-3-oxopropyl]sulfanyl-4,6-dimethylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[3-(ethylamino)-3-oxopropyl]sulfanyl-4,6-dimethylpyridine-3-carboxylic acid
PubChem CID55061386
Molecular FormulaC13H18N2O3S
Molecular Weight282.37 g/mol
Exact Mass282.10
IUPAC Name2-[3-(ethylamino)-3-oxopropyl]sulfanyl-4,6-dimethylpyridine-3-carboxylic acid
SMILESCCNC(=O)CCSc1nc(C)cc(C)c1C(=O)O
InChIInChI=1S/C13H18N2O3S/c1-4-14-10(16)5-6-19-12-11(13(17)18)8(2)7-9(3)15-12/h7H,4-6H2,1-3H3,(H,14,16)(H,17,18)
InChIKeyCCPOFVXTGVCVEP-UHFFFAOYSA-N
XLogP2.01
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[3-(ethylamino)-3-oxopropyl]sulfanyl-4,6-dimethylpyridine-3-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 2-[3-(ethylamino)-3-oxopropyl]sulfanyl-4,6-dimethylpyridine-3-carboxylic acid?
The IUPAC name of 2-[3-(ethylamino)-3-oxopropyl]sulfanyl-4,6-dimethylpyridine-3-carboxylic acid (CID 55061386) is 2-[3-(ethylamino)-3-oxopropyl]sulfanyl-4,6-dimethylpyridine-3-carboxylic acid.
What is the SMILES notation for 2-[3-(ethylamino)-3-oxopropyl]sulfanyl-4,6-dimethylpyridine-3-carboxylic acid?
The canonical SMILES for 2-[3-(ethylamino)-3-oxopropyl]sulfanyl-4,6-dimethylpyridine-3-carboxylic acid is CCNC(=O)CCSc1nc(C)cc(C)c1C(=O)O.
What is the InChIKey of 2-[3-(ethylamino)-3-oxopropyl]sulfanyl-4,6-dimethylpyridine-3-carboxylic acid?
The InChIKey is CCPOFVXTGVCVEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-4-14-10(16)5-6-19-12-11(13(17)18)8(2)7-9(3)15-12/h7H,4-6H2,1-3H3,(H,14,16)(H,17,18).
What are the key properties of 2-[3-(ethylamino)-3-oxopropyl]sulfanyl-4,6-dimethylpyridine-3-carboxylic acid?
2-[3-(ethylamino)-3-oxopropyl]sulfanyl-4,6-dimethylpyridine-3-carboxylic acid has a molecular weight of 282.37 g/mol, XLogP of 2.01, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(ethylamino)-3-oxopropyl]sulfanyl-4,6-dimethylpyridine-3-carboxylic acid is sourced from PubChem (CID 55061386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).