1-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-4-methylpyrazine-2,3-dione

C11H9ClN2O3S — CID 55156821

IUPAC1-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-4-methylpyrazine-2,3-dione
SMILESCn1ccn(CC(=O)c2ccc(Cl)s2)c(=O)c1=O
InChIInChI=1S/C11H9ClN2O3S/c1-13-4-5-14(11(17)10(13)16)6-7(15)8-2-3-9(12)18-8/h2-5H,6H2,1H3
InChIKeyPWRYZOOAOMQNKU-UHFFFAOYSA-N
MW284.72 g/mol
LogP1.14
Rot. Bonds3

About 1-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-4-methylpyrazine-2,3-dione

1-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-4-methylpyrazine-2,3-dione (PubChem CID 55156821) has the molecular formula C11H9ClN2O3S and a molecular weight of 284.72 g/mol. Its IUPAC name is 1-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-4-methylpyrazine-2,3-dione.

Molecular Properties

Compound Name1-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-4-methylpyrazine-2,3-dione
PubChem CID55156821
Molecular FormulaC11H9ClN2O3S
Molecular Weight284.72 g/mol
Exact Mass284.00
IUPAC Name1-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-4-methylpyrazine-2,3-dione
SMILESCn1ccn(CC(=O)c2ccc(Cl)s2)c(=O)c1=O
InChIInChI=1S/C11H9ClN2O3S/c1-13-4-5-14(11(17)10(13)16)6-7(15)8-2-3-9(12)18-8/h2-5H,6H2,1H3
InChIKeyPWRYZOOAOMQNKU-UHFFFAOYSA-N
XLogP1.14
TPSA61.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.72
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-4-methylpyrazine-2,3-dione?
The IUPAC name of 1-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-4-methylpyrazine-2,3-dione (CID 55156821) is 1-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-4-methylpyrazine-2,3-dione.
What is the SMILES notation for 1-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-4-methylpyrazine-2,3-dione?
The canonical SMILES for 1-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-4-methylpyrazine-2,3-dione is Cn1ccn(CC(=O)c2ccc(Cl)s2)c(=O)c1=O.
What is the InChIKey of 1-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-4-methylpyrazine-2,3-dione?
The InChIKey is PWRYZOOAOMQNKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2O3S/c1-13-4-5-14(11(17)10(13)16)6-7(15)8-2-3-9(12)18-8/h2-5H,6H2,1H3.
What are the key properties of 1-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-4-methylpyrazine-2,3-dione?
1-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-4-methylpyrazine-2,3-dione has a molecular weight of 284.72 g/mol, XLogP of 1.14, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-4-methylpyrazine-2,3-dione is sourced from PubChem (CID 55156821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).