2-[(E)-4-(1-aminoethenylimino)-2-methylbut-2-enyl]sulfanylpyridine-3-carboxylic acid

C13H15N3O2S — CID 147958799

IUPAC2-[(E)-4-(1-aminoethenylimino)-2-methylbut-2-enyl]sulfanylpyridine-3-carboxylic acid
SMILESC=C(N)N=C/C=C(\C)CSc1ncccc1C(=O)O
InChIInChI=1S/C13H15N3O2S/c1-9(5-7-15-10(2)14)8-19-12-11(13(17)18)4-3-6-16-12/h3-7H,2,8,14H2,1H3,(H,17,18)/b9-5+,15-7?
InChIKeyIPBKFGGAVJVDPM-UNQMXAIBSA-N
MW277.35 g/mol
LogP2.32
Rot. Bonds6

About 2-[(E)-4-(1-aminoethenylimino)-2-methylbut-2-enyl]sulfanylpyridine-3-carboxylic acid

2-[(E)-4-(1-aminoethenylimino)-2-methylbut-2-enyl]sulfanylpyridine-3-carboxylic acid (PubChem CID 147958799) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is 2-[(E)-4-(1-aminoethenylimino)-2-methylbut-2-enyl]sulfanylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[(E)-4-(1-aminoethenylimino)-2-methylbut-2-enyl]sulfanylpyridine-3-carboxylic acid
PubChem CID147958799
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC Name2-[(E)-4-(1-aminoethenylimino)-2-methylbut-2-enyl]sulfanylpyridine-3-carboxylic acid
SMILESC=C(N)N=C/C=C(\C)CSc1ncccc1C(=O)O
InChIInChI=1S/C13H15N3O2S/c1-9(5-7-15-10(2)14)8-19-12-11(13(17)18)4-3-6-16-12/h3-7H,2,8,14H2,1H3,(H,17,18)/b9-5+,15-7?
InChIKeyIPBKFGGAVJVDPM-UNQMXAIBSA-N
XLogP2.32
TPSA88.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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2-[(1-methyltriazol-4-yl)methylsulfanyl]pyridine-3-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-4-(1-aminoethenylimino)-2-methylbut-2-enyl]sulfanylpyridine-3-carboxylic acid?
The IUPAC name of 2-[(E)-4-(1-aminoethenylimino)-2-methylbut-2-enyl]sulfanylpyridine-3-carboxylic acid (CID 147958799) is 2-[(E)-4-(1-aminoethenylimino)-2-methylbut-2-enyl]sulfanylpyridine-3-carboxylic acid.
What is the SMILES notation for 2-[(E)-4-(1-aminoethenylimino)-2-methylbut-2-enyl]sulfanylpyridine-3-carboxylic acid?
The canonical SMILES for 2-[(E)-4-(1-aminoethenylimino)-2-methylbut-2-enyl]sulfanylpyridine-3-carboxylic acid is C=C(N)N=C/C=C(\C)CSc1ncccc1C(=O)O.
What is the InChIKey of 2-[(E)-4-(1-aminoethenylimino)-2-methylbut-2-enyl]sulfanylpyridine-3-carboxylic acid?
The InChIKey is IPBKFGGAVJVDPM-UNQMXAIBSA-N. The full InChI is InChI=1S/C13H15N3O2S/c1-9(5-7-15-10(2)14)8-19-12-11(13(17)18)4-3-6-16-12/h3-7H,2,8,14H2,1H3,(H,17,18)/b9-5+,15-7?.
What are the key properties of 2-[(E)-4-(1-aminoethenylimino)-2-methylbut-2-enyl]sulfanylpyridine-3-carboxylic acid?
2-[(E)-4-(1-aminoethenylimino)-2-methylbut-2-enyl]sulfanylpyridine-3-carboxylic acid has a molecular weight of 277.35 g/mol, XLogP of 2.32, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-4-(1-aminoethenylimino)-2-methylbut-2-enyl]sulfanylpyridine-3-carboxylic acid is sourced from PubChem (CID 147958799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).