6-bromo-7-propyl-1,4-dihydrothieno[2,3-b]pyrazine-2,3-dione

C9H9BrN2O2S — CID 19100736

IUPAC6-bromo-7-propyl-1,4-dihydrothieno[2,3-b]pyrazine-2,3-dione
SMILESCCCc1c(Br)sc2[nH]c(=O)c(=O)[nH]c12
InChIInChI=1S/C9H9BrN2O2S/c1-2-3-4-5-9(15-6(4)10)12-8(14)7(13)11-5/h2-3H2,1H3,(H,11,13)(H,12,14)
InChIKeyYGKVCBVLCAMLJF-UHFFFAOYSA-N
MW289.15 g/mol
LogP1.99
Rot. Bonds2

About 6-bromo-7-propyl-1,4-dihydrothieno[2,3-b]pyrazine-2,3-dione

6-bromo-7-propyl-1,4-dihydrothieno[2,3-b]pyrazine-2,3-dione (PubChem CID 19100736) has the molecular formula C9H9BrN2O2S and a molecular weight of 289.15 g/mol. Its IUPAC name is 6-bromo-7-propyl-1,4-dihydrothieno[2,3-b]pyrazine-2,3-dione.

Molecular Properties

Compound Name6-bromo-7-propyl-1,4-dihydrothieno[2,3-b]pyrazine-2,3-dione
PubChem CID19100736
Molecular FormulaC9H9BrN2O2S
Molecular Weight289.15 g/mol
Exact Mass287.96
IUPAC Name6-bromo-7-propyl-1,4-dihydrothieno[2,3-b]pyrazine-2,3-dione
SMILESCCCc1c(Br)sc2[nH]c(=O)c(=O)[nH]c12
InChIInChI=1S/C9H9BrN2O2S/c1-2-3-4-5-9(15-6(4)10)12-8(14)7(13)11-5/h2-3H2,1H3,(H,11,13)(H,12,14)
InChIKeyYGKVCBVLCAMLJF-UHFFFAOYSA-N
XLogP1.99
TPSA65.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.15
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 6-bromo-7-propyl-1,4-dihydrothieno[2,3-b]pyrazine-2,3-dione?
The IUPAC name of 6-bromo-7-propyl-1,4-dihydrothieno[2,3-b]pyrazine-2,3-dione (CID 19100736) is 6-bromo-7-propyl-1,4-dihydrothieno[2,3-b]pyrazine-2,3-dione.
What is the SMILES notation for 6-bromo-7-propyl-1,4-dihydrothieno[2,3-b]pyrazine-2,3-dione?
The canonical SMILES for 6-bromo-7-propyl-1,4-dihydrothieno[2,3-b]pyrazine-2,3-dione is CCCc1c(Br)sc2[nH]c(=O)c(=O)[nH]c12.
What is the InChIKey of 6-bromo-7-propyl-1,4-dihydrothieno[2,3-b]pyrazine-2,3-dione?
The InChIKey is YGKVCBVLCAMLJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrN2O2S/c1-2-3-4-5-9(15-6(4)10)12-8(14)7(13)11-5/h2-3H2,1H3,(H,11,13)(H,12,14).
What are the key properties of 6-bromo-7-propyl-1,4-dihydrothieno[2,3-b]pyrazine-2,3-dione?
6-bromo-7-propyl-1,4-dihydrothieno[2,3-b]pyrazine-2,3-dione has a molecular weight of 289.15 g/mol, XLogP of 1.99, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-7-propyl-1,4-dihydrothieno[2,3-b]pyrazine-2,3-dione is sourced from PubChem (CID 19100736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).