1-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-4-methylpyrazine-2,3-dione

C14H14N2O3S — CID 62929090

IUPAC1-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-4-methylpyrazine-2,3-dione
SMILESCn1ccn(Cc2ccc(C#CCCO)s2)c(=O)c1=O
InChIInChI=1S/C14H14N2O3S/c1-15-7-8-16(14(19)13(15)18)10-12-6-5-11(20-12)4-2-3-9-17/h5-8,17H,3,9-10H2,1H3
InChIKeyKAYUYUHPJVIGQG-UHFFFAOYSA-N
MW290.34 g/mol
LogP0.39
Rot. Bonds3

About 1-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-4-methylpyrazine-2,3-dione

1-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-4-methylpyrazine-2,3-dione (PubChem CID 62929090) has the molecular formula C14H14N2O3S and a molecular weight of 290.34 g/mol. Its IUPAC name is 1-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-4-methylpyrazine-2,3-dione.

Molecular Properties

Compound Name1-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-4-methylpyrazine-2,3-dione
PubChem CID62929090
Molecular FormulaC14H14N2O3S
Molecular Weight290.34 g/mol
Exact Mass290.07
IUPAC Name1-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-4-methylpyrazine-2,3-dione
SMILESCn1ccn(Cc2ccc(C#CCCO)s2)c(=O)c1=O
InChIInChI=1S/C14H14N2O3S/c1-15-7-8-16(14(19)13(15)18)10-12-6-5-11(20-12)4-2-3-9-17/h5-8,17H,3,9-10H2,1H3
InChIKeyKAYUYUHPJVIGQG-UHFFFAOYSA-N
XLogP0.39
TPSA64.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-4-methylpyrazine-2,3-dione?
The IUPAC name of 1-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-4-methylpyrazine-2,3-dione (CID 62929090) is 1-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-4-methylpyrazine-2,3-dione.
What is the SMILES notation for 1-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-4-methylpyrazine-2,3-dione?
The canonical SMILES for 1-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-4-methylpyrazine-2,3-dione is Cn1ccn(Cc2ccc(C#CCCO)s2)c(=O)c1=O.
What is the InChIKey of 1-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-4-methylpyrazine-2,3-dione?
The InChIKey is KAYUYUHPJVIGQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3S/c1-15-7-8-16(14(19)13(15)18)10-12-6-5-11(20-12)4-2-3-9-17/h5-8,17H,3,9-10H2,1H3.
What are the key properties of 1-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-4-methylpyrazine-2,3-dione?
1-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-4-methylpyrazine-2,3-dione has a molecular weight of 290.34 g/mol, XLogP of 0.39, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-4-methylpyrazine-2,3-dione is sourced from PubChem (CID 62929090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).