6-chloro-2,3-dioxo-1,4-dihydrothieno[2,3-b]pyrazine-7-carbonitrile

C7H2ClN3O2S — CID 19100800

IUPAC6-chloro-2,3-dioxo-1,4-dihydrothieno[2,3-b]pyrazine-7-carbonitrile
SMILESN#Cc1c(Cl)sc2[nH]c(=O)c(=O)[nH]c12
InChIInChI=1S/C7H2ClN3O2S/c8-4-2(1-9)3-7(14-4)11-6(13)5(12)10-3/h(H,10,12)(H,11,13)
InChIKeyBVQYCUCDXODTAT-UHFFFAOYSA-N
MW227.63 g/mol
LogP0.80
Rot. Bonds

About 6-chloro-2,3-dioxo-1,4-dihydrothieno[2,3-b]pyrazine-7-carbonitrile

6-chloro-2,3-dioxo-1,4-dihydrothieno[2,3-b]pyrazine-7-carbonitrile (PubChem CID 19100800) has the molecular formula C7H2ClN3O2S and a molecular weight of 227.63 g/mol. Its IUPAC name is 6-chloro-2,3-dioxo-1,4-dihydrothieno[2,3-b]pyrazine-7-carbonitrile.

Molecular Properties

Compound Name6-chloro-2,3-dioxo-1,4-dihydrothieno[2,3-b]pyrazine-7-carbonitrile
PubChem CID19100800
Molecular FormulaC7H2ClN3O2S
Molecular Weight227.63 g/mol
Exact Mass226.96
IUPAC Name6-chloro-2,3-dioxo-1,4-dihydrothieno[2,3-b]pyrazine-7-carbonitrile
SMILESN#Cc1c(Cl)sc2[nH]c(=O)c(=O)[nH]c12
InChIInChI=1S/C7H2ClN3O2S/c8-4-2(1-9)3-7(14-4)11-6(13)5(12)10-3/h(H,10,12)(H,11,13)
InChIKeyBVQYCUCDXODTAT-UHFFFAOYSA-N
XLogP0.80
TPSA89.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.63
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-chloro-2,3-dioxo-1,4-dihydrothieno[2,3-b]pyrazine-7-carbonitrile?
The IUPAC name of 6-chloro-2,3-dioxo-1,4-dihydrothieno[2,3-b]pyrazine-7-carbonitrile (CID 19100800) is 6-chloro-2,3-dioxo-1,4-dihydrothieno[2,3-b]pyrazine-7-carbonitrile.
What is the SMILES notation for 6-chloro-2,3-dioxo-1,4-dihydrothieno[2,3-b]pyrazine-7-carbonitrile?
The canonical SMILES for 6-chloro-2,3-dioxo-1,4-dihydrothieno[2,3-b]pyrazine-7-carbonitrile is N#Cc1c(Cl)sc2[nH]c(=O)c(=O)[nH]c12.
What is the InChIKey of 6-chloro-2,3-dioxo-1,4-dihydrothieno[2,3-b]pyrazine-7-carbonitrile?
The InChIKey is BVQYCUCDXODTAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H2ClN3O2S/c8-4-2(1-9)3-7(14-4)11-6(13)5(12)10-3/h(H,10,12)(H,11,13).
What are the key properties of 6-chloro-2,3-dioxo-1,4-dihydrothieno[2,3-b]pyrazine-7-carbonitrile?
6-chloro-2,3-dioxo-1,4-dihydrothieno[2,3-b]pyrazine-7-carbonitrile has a molecular weight of 227.63 g/mol, XLogP of 0.80, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2,3-dioxo-1,4-dihydrothieno[2,3-b]pyrazine-7-carbonitrile is sourced from PubChem (CID 19100800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).