3-(2-prop-2-ynylsulfanylethylamino)pyridine-4-carboxylic acid

C11H12N2O2S — CID 106429526

IUPAC3-(2-prop-2-ynylsulfanylethylamino)pyridine-4-carboxylic acid
SMILESC#CCSCCNc1cnccc1C(=O)O
InChIInChI=1S/C11H12N2O2S/c1-2-6-16-7-5-13-10-8-12-4-3-9(10)11(14)15/h1,3-4,8,13H,5-7H2,(H,14,15)
InChIKeyJFJMYZGPCZSECS-UHFFFAOYSA-N
MW236.30 g/mol
LogP1.56
Rot. Bonds6

About 3-(2-prop-2-ynylsulfanylethylamino)pyridine-4-carboxylic acid

3-(2-prop-2-ynylsulfanylethylamino)pyridine-4-carboxylic acid (PubChem CID 106429526) has the molecular formula C11H12N2O2S and a molecular weight of 236.30 g/mol. Its IUPAC name is 3-(2-prop-2-ynylsulfanylethylamino)pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-(2-prop-2-ynylsulfanylethylamino)pyridine-4-carboxylic acid
PubChem CID106429526
Molecular FormulaC11H12N2O2S
Molecular Weight236.30 g/mol
Exact Mass236.06
IUPAC Name3-(2-prop-2-ynylsulfanylethylamino)pyridine-4-carboxylic acid
SMILESC#CCSCCNc1cnccc1C(=O)O
InChIInChI=1S/C11H12N2O2S/c1-2-6-16-7-5-13-10-8-12-4-3-9(10)11(14)15/h1,3-4,8,13H,5-7H2,(H,14,15)
InChIKeyJFJMYZGPCZSECS-UHFFFAOYSA-N
XLogP1.56
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.30
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-fluoro-2-(2-prop-2-ynylsulfanylethylamino)benzoic acid
CID 106433280
5-bromo-2-(2-prop-2-ynylsulfanylethylamino)pyridine-3-carboxylic acid
CID 106429424
4-nitro-3-(2-prop-2-ynylsulfanylethylamino)benzoic acid
CID 114187767
3-(4-propan-2-yloxybutylamino)pyridine-4-carboxylic acid
CID 114136276
3-[[2-(ethylamino)-2-oxoethyl]amino]pyridine-4-carboxylic acid
CID 105062601
5-methyl-N-(2-prop-2-ynylsulfanylethyl)pyridin-2-amine
CID 103703360
3-[[(Z,2Z)-2-(1-hydroxyethylidene)pent-3-enyl]amino]pyridine-4-carboxylic acid
CID 144656393
4-(2-prop-2-ynylsulfanylethylamino)pyridine-2-carboxamide
CID 104880103
2,3-difluoro-N-(2-prop-2-ynylsulfanylethyl)pyridine-4-carboxamide
CID 107470805
2-N-(2-prop-2-ynylsulfanylethyl)benzene-1,2-diamine
CID 106426214
3-(1,2-oxazol-3-ylmethylamino)pyridine-4-carboxylic acid
CID 114288825
3-amino-N-(2-prop-2-ynylsulfanylethyl)thieno[2,3-c]pyridine-2-carboxamide
CID 106433595

Frequently Asked Questions

What is the IUPAC name of 3-(2-prop-2-ynylsulfanylethylamino)pyridine-4-carboxylic acid?
The IUPAC name of 3-(2-prop-2-ynylsulfanylethylamino)pyridine-4-carboxylic acid (CID 106429526) is 3-(2-prop-2-ynylsulfanylethylamino)pyridine-4-carboxylic acid.
What is the SMILES notation for 3-(2-prop-2-ynylsulfanylethylamino)pyridine-4-carboxylic acid?
The canonical SMILES for 3-(2-prop-2-ynylsulfanylethylamino)pyridine-4-carboxylic acid is C#CCSCCNc1cnccc1C(=O)O.
What is the InChIKey of 3-(2-prop-2-ynylsulfanylethylamino)pyridine-4-carboxylic acid?
The InChIKey is JFJMYZGPCZSECS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2S/c1-2-6-16-7-5-13-10-8-12-4-3-9(10)11(14)15/h1,3-4,8,13H,5-7H2,(H,14,15).
What are the key properties of 3-(2-prop-2-ynylsulfanylethylamino)pyridine-4-carboxylic acid?
3-(2-prop-2-ynylsulfanylethylamino)pyridine-4-carboxylic acid has a molecular weight of 236.30 g/mol, XLogP of 1.56, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-prop-2-ynylsulfanylethylamino)pyridine-4-carboxylic acid is sourced from PubChem (CID 106429526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).