2-(1,4-dithian-2-ylmethylamino)-6-ethylpyridine-4-carboxylic acid

C13H18N2O2S2 — CID 113489440

IUPAC2-(1,4-dithian-2-ylmethylamino)-6-ethylpyridine-4-carboxylic acid
SMILESCCc1cc(C(=O)O)cc(NCC2CSCCS2)n1
InChIInChI=1S/C13H18N2O2S2/c1-2-10-5-9(13(16)17)6-12(15-10)14-7-11-8-18-3-4-19-11/h5-6,11H,2-4,7-8H2,1H3,(H,14,15)(H,16,17)
InChIKeyKNIIRHIQUBBVDX-UHFFFAOYSA-N
MW298.43 g/mol
LogP2.60
Rot. Bonds5

About 2-(1,4-dithian-2-ylmethylamino)-6-ethylpyridine-4-carboxylic acid

2-(1,4-dithian-2-ylmethylamino)-6-ethylpyridine-4-carboxylic acid (PubChem CID 113489440) has the molecular formula C13H18N2O2S2 and a molecular weight of 298.43 g/mol. Its IUPAC name is 2-(1,4-dithian-2-ylmethylamino)-6-ethylpyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-(1,4-dithian-2-ylmethylamino)-6-ethylpyridine-4-carboxylic acid
PubChem CID113489440
Molecular FormulaC13H18N2O2S2
Molecular Weight298.43 g/mol
Exact Mass298.08
IUPAC Name2-(1,4-dithian-2-ylmethylamino)-6-ethylpyridine-4-carboxylic acid
SMILESCCc1cc(C(=O)O)cc(NCC2CSCCS2)n1
InChIInChI=1S/C13H18N2O2S2/c1-2-10-5-9(13(16)17)6-12(15-10)14-7-11-8-18-3-4-19-11/h5-6,11H,2-4,7-8H2,1H3,(H,14,15)(H,16,17)
InChIKeyKNIIRHIQUBBVDX-UHFFFAOYSA-N
XLogP2.60
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-ethyl-6-[(2-methyloxolan-3-yl)methylamino]pyridine-4-carboxylic acid
CID 114106041
2-[6-(1,4-dithian-2-ylmethylamino)-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one
CID 137271811
4-(1,4-dithian-2-ylmethylamino)-2-methylbenzoic acid
CID 113489433
4-amino-3-(1,4-dithian-2-ylmethylamino)benzoic acid
CID 113489573
6-chloro-N-(1,4-dithian-2-ylmethyl)-2-propan-2-ylpyrimidin-4-amine
CID 113489554
2-ethyl-6-(4-hydroxybutylamino)pyridine-4-carboxylic acid
CID 106842389
2-ethyl-6-[(1-methylcyclobutyl)methylamino]pyridine-4-carboxylic acid
CID 114108203
2-ethyl-6-(propylamino)-N-(thiolan-3-yl)pyridine-4-carboxamide
CID 103064734
2-(3,3-dimethylbutan-2-ylamino)-6-ethylpyridine-4-carboxylic acid
CID 113457836
2-ethyl-6-(2-propan-2-yloxyethylamino)pyridine-4-carboxylic acid
CID 104762163
N-(1,4-dithian-2-ylmethyl)-6-methylpyrimidin-4-amine
CID 115689494
methyl 3-[2-(1,4-dithian-2-ylmethylamino)-1,3-thiazol-4-yl]propanoate
CID 107040642

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-dithian-2-ylmethylamino)-6-ethylpyridine-4-carboxylic acid?
The IUPAC name of 2-(1,4-dithian-2-ylmethylamino)-6-ethylpyridine-4-carboxylic acid (CID 113489440) is 2-(1,4-dithian-2-ylmethylamino)-6-ethylpyridine-4-carboxylic acid.
What is the SMILES notation for 2-(1,4-dithian-2-ylmethylamino)-6-ethylpyridine-4-carboxylic acid?
The canonical SMILES for 2-(1,4-dithian-2-ylmethylamino)-6-ethylpyridine-4-carboxylic acid is CCc1cc(C(=O)O)cc(NCC2CSCCS2)n1.
What is the InChIKey of 2-(1,4-dithian-2-ylmethylamino)-6-ethylpyridine-4-carboxylic acid?
The InChIKey is KNIIRHIQUBBVDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S2/c1-2-10-5-9(13(16)17)6-12(15-10)14-7-11-8-18-3-4-19-11/h5-6,11H,2-4,7-8H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-(1,4-dithian-2-ylmethylamino)-6-ethylpyridine-4-carboxylic acid?
2-(1,4-dithian-2-ylmethylamino)-6-ethylpyridine-4-carboxylic acid has a molecular weight of 298.43 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dithian-2-ylmethylamino)-6-ethylpyridine-4-carboxylic acid is sourced from PubChem (CID 113489440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).