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

C11H9BrN2O3S — CID 62927698

IUPAC1-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-4-methylpyrazine-2,3-dione
SMILESCn1ccn(CC(=O)c2sccc2Br)c(=O)c1=O
InChIInChI=1S/C11H9BrN2O3S/c1-13-3-4-14(11(17)10(13)16)6-8(15)9-7(12)2-5-18-9/h2-5H,6H2,1H3
InChIKeyIHBQZVYYAGJGGD-UHFFFAOYSA-N
MW329.18 g/mol
LogP1.25
Rot. Bonds3

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

1-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-4-methylpyrazine-2,3-dione (PubChem CID 62927698) has the molecular formula C11H9BrN2O3S and a molecular weight of 329.18 g/mol. Its IUPAC name is 1-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-4-methylpyrazine-2,3-dione.

Molecular Properties

Compound Name1-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-4-methylpyrazine-2,3-dione
PubChem CID62927698
Molecular FormulaC11H9BrN2O3S
Molecular Weight329.18 g/mol
Exact Mass327.95
IUPAC Name1-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-4-methylpyrazine-2,3-dione
SMILESCn1ccn(CC(=O)c2sccc2Br)c(=O)c1=O
InChIInChI=1S/C11H9BrN2O3S/c1-13-3-4-14(11(17)10(13)16)6-8(15)9-7(12)2-5-18-9/h2-5H,6H2,1H3
InChIKeyIHBQZVYYAGJGGD-UHFFFAOYSA-N
XLogP1.25
TPSA61.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.18
LogP ≤ 51.25
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-(3-bromothiophen-2-yl)-2-oxoethyl]-4-methylpyrazine-2,3-dione?
The IUPAC name of 1-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-4-methylpyrazine-2,3-dione (CID 62927698) is 1-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-4-methylpyrazine-2,3-dione.
What is the SMILES notation for 1-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-4-methylpyrazine-2,3-dione?
The canonical SMILES for 1-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-4-methylpyrazine-2,3-dione is Cn1ccn(CC(=O)c2sccc2Br)c(=O)c1=O.
What is the InChIKey of 1-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-4-methylpyrazine-2,3-dione?
The InChIKey is IHBQZVYYAGJGGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN2O3S/c1-13-3-4-14(11(17)10(13)16)6-8(15)9-7(12)2-5-18-9/h2-5H,6H2,1H3.
What are the key properties of 1-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-4-methylpyrazine-2,3-dione?
1-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-4-methylpyrazine-2,3-dione has a molecular weight of 329.18 g/mol, XLogP of 1.25, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-4-methylpyrazine-2,3-dione is sourced from PubChem (CID 62927698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).