3-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-1-ethylpyrazin-2-one

C13H12N4O2S — CID 62929743

IUPAC3-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-1-ethylpyrazin-2-one
SMILESCCn1ccnc(Sc2nc3cc(N)ccc3o2)c1=O
InChIInChI=1S/C13H12N4O2S/c1-2-17-6-5-15-11(12(17)18)20-13-16-9-7-8(14)3-4-10(9)19-13/h3-7H,2,14H2,1H3
InChIKeyFKXGWQQIXVLGAJ-UHFFFAOYSA-N
MW288.33 g/mol
LogP2.14
Rot. Bonds3

About 3-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-1-ethylpyrazin-2-one

3-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-1-ethylpyrazin-2-one (PubChem CID 62929743) has the molecular formula C13H12N4O2S and a molecular weight of 288.33 g/mol. Its IUPAC name is 3-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-1-ethylpyrazin-2-one.

Molecular Properties

Compound Name3-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-1-ethylpyrazin-2-one
PubChem CID62929743
Molecular FormulaC13H12N4O2S
Molecular Weight288.33 g/mol
Exact Mass288.07
IUPAC Name3-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-1-ethylpyrazin-2-one
SMILESCCn1ccnc(Sc2nc3cc(N)ccc3o2)c1=O
InChIInChI=1S/C13H12N4O2S/c1-2-17-6-5-15-11(12(17)18)20-13-16-9-7-8(14)3-4-10(9)19-13/h3-7H,2,14H2,1H3
InChIKeyFKXGWQQIXVLGAJ-UHFFFAOYSA-N
XLogP2.14
TPSA86.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(6-propylpyrimidin-4-yl)sulfanyl-1,3-benzoxazol-5-amine
CID 61370820
2-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-1H-pyrimidin-6-one
CID 79891059
2-[(2-ethylimidazol-1-yl)methyl]-1,3-benzoxazol-5-amine
CID 79964489
4-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-2-ethyl-1H-pyrimidin-6-one
CID 114585562
3-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-1-propylpyrazin-2-one
CID 62929034
methyl 4-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]pyridine-2-carboxylate
CID 66287145
2-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-N-ethyl-N-methylacetamide
CID 61359830
N-[4-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]phenyl]acetamide
CID 79881629
1-[2-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]ethyl]imidazolidin-2-one
CID 61359248
2-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-N-propan-2-ylacetamide
CID 61359438
3-(5-amino-2-methylphenoxy)-1-ethylpyrazin-2-one
CID 62929873
1-ethyl-3-(1-phenyltetrazol-5-yl)sulfanylpyrazin-2-one
CID 133446978

Frequently Asked Questions

What is the IUPAC name of 3-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-1-ethylpyrazin-2-one?
The IUPAC name of 3-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-1-ethylpyrazin-2-one (CID 62929743) is 3-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-1-ethylpyrazin-2-one.
What is the SMILES notation for 3-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-1-ethylpyrazin-2-one?
The canonical SMILES for 3-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-1-ethylpyrazin-2-one is CCn1ccnc(Sc2nc3cc(N)ccc3o2)c1=O.
What is the InChIKey of 3-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-1-ethylpyrazin-2-one?
The InChIKey is FKXGWQQIXVLGAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O2S/c1-2-17-6-5-15-11(12(17)18)20-13-16-9-7-8(14)3-4-10(9)19-13/h3-7H,2,14H2,1H3.
What are the key properties of 3-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-1-ethylpyrazin-2-one?
3-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-1-ethylpyrazin-2-one has a molecular weight of 288.33 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-1-ethylpyrazin-2-one is sourced from PubChem (CID 62929743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).