5-bromo-2-(2-prop-2-ynylsulfanylethylamino)pyridine-3-carboxylic acid

C11H11BrN2O2S — CID 106429424

IUPAC5-bromo-2-(2-prop-2-ynylsulfanylethylamino)pyridine-3-carboxylic acid
SMILESC#CCSCCNc1ncc(Br)cc1C(=O)O
InChIInChI=1S/C11H11BrN2O2S/c1-2-4-17-5-3-13-10-9(11(15)16)6-8(12)7-14-10/h1,6-7H,3-5H2,(H,13,14)(H,15,16)
InChIKeyZUGYDNIIVPKZMH-UHFFFAOYSA-N
MW315.19 g/mol
LogP2.32
Rot. Bonds6

About 5-bromo-2-(2-prop-2-ynylsulfanylethylamino)pyridine-3-carboxylic acid

5-bromo-2-(2-prop-2-ynylsulfanylethylamino)pyridine-3-carboxylic acid (PubChem CID 106429424) has the molecular formula C11H11BrN2O2S and a molecular weight of 315.19 g/mol. Its IUPAC name is 5-bromo-2-(2-prop-2-ynylsulfanylethylamino)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-bromo-2-(2-prop-2-ynylsulfanylethylamino)pyridine-3-carboxylic acid
PubChem CID106429424
Molecular FormulaC11H11BrN2O2S
Molecular Weight315.19 g/mol
Exact Mass313.97
IUPAC Name5-bromo-2-(2-prop-2-ynylsulfanylethylamino)pyridine-3-carboxylic acid
SMILESC#CCSCCNc1ncc(Br)cc1C(=O)O
InChIInChI=1S/C11H11BrN2O2S/c1-2-4-17-5-3-13-10-9(11(15)16)6-8(12)7-14-10/h1,6-7H,3-5H2,(H,13,14)(H,15,16)
InChIKeyZUGYDNIIVPKZMH-UHFFFAOYSA-N
XLogP2.32
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.19
LogP ≤ 52.32
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-bromo-N-(2-prop-2-ynylsulfanylethyl)-3-(trifluoromethyl)pyridin-2-amine
CID 114187889
5-bromo-2-(3-hydroxybutylamino)pyridine-3-carboxylic acid
CID 64912935
5-bromo-2-(4-methylpentylamino)pyridine-3-carboxylic acid
CID 63537700
5-bromo-2-[2-[ethyl(methyl)amino]ethylamino]pyridine-3-carboxylic acid
CID 62634793
5-bromo-2-(3-phenylpropylamino)pyridine-3-carboxylic acid
CID 63537491
5-bromo-2-(4-methoxybutylamino)pyridine-3-carboxylic acid
CID 62001365
3-(2-prop-2-ynylsulfanylethylamino)pyridine-4-carboxylic acid
CID 106429526
3,5-dibromo-2-(2-prop-2-ynylsulfanylethylcarbamoylamino)benzoic acid
CID 106431244
5-bromo-2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]pyridine-3-carboxylic acid
CID 113406289
5-bromo-2-[2-(1,3-thiazol-4-yl)ethylamino]pyridine-3-carboxylic acid
CID 55260858
5-fluoro-2-(2-prop-2-ynylsulfanylethylamino)benzoic acid
CID 106433280
5-bromo-2-(2-but-3-enoxyethylamino)pyridine-3-carboxylic acid
CID 106401074

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(2-prop-2-ynylsulfanylethylamino)pyridine-3-carboxylic acid?
The IUPAC name of 5-bromo-2-(2-prop-2-ynylsulfanylethylamino)pyridine-3-carboxylic acid (CID 106429424) is 5-bromo-2-(2-prop-2-ynylsulfanylethylamino)pyridine-3-carboxylic acid.
What is the SMILES notation for 5-bromo-2-(2-prop-2-ynylsulfanylethylamino)pyridine-3-carboxylic acid?
The canonical SMILES for 5-bromo-2-(2-prop-2-ynylsulfanylethylamino)pyridine-3-carboxylic acid is C#CCSCCNc1ncc(Br)cc1C(=O)O.
What is the InChIKey of 5-bromo-2-(2-prop-2-ynylsulfanylethylamino)pyridine-3-carboxylic acid?
The InChIKey is ZUGYDNIIVPKZMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN2O2S/c1-2-4-17-5-3-13-10-9(11(15)16)6-8(12)7-14-10/h1,6-7H,3-5H2,(H,13,14)(H,15,16).
What are the key properties of 5-bromo-2-(2-prop-2-ynylsulfanylethylamino)pyridine-3-carboxylic acid?
5-bromo-2-(2-prop-2-ynylsulfanylethylamino)pyridine-3-carboxylic acid has a molecular weight of 315.19 g/mol, XLogP of 2.32, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(2-prop-2-ynylsulfanylethylamino)pyridine-3-carboxylic acid is sourced from PubChem (CID 106429424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).