7-chloro-1,4-dihydro-[1]benzothiolo[2,3-b]pyrazine-2,3-dione

C10H5ClN2O2S — CID 19800077

IUPAC7-chloro-1,4-dihydro-[1]benzothiolo[2,3-b]pyrazine-2,3-dione
SMILESO=c1[nH]c2sc3cc(Cl)ccc3c2[nH]c1=O
InChIInChI=1S/C10H5ClN2O2S/c11-4-1-2-5-6(3-4)16-10-7(5)12-8(14)9(15)13-10/h1-3H,(H,12,14)(H,13,15)
InChIKeyQSXODYURTACOAJ-UHFFFAOYSA-N
MW252.68 g/mol
LogP2.08
Rot. Bonds

About 7-chloro-1,4-dihydro-[1]benzothiolo[2,3-b]pyrazine-2,3-dione

7-chloro-1,4-dihydro-[1]benzothiolo[2,3-b]pyrazine-2,3-dione (PubChem CID 19800077) has the molecular formula C10H5ClN2O2S and a molecular weight of 252.68 g/mol. Its IUPAC name is 7-chloro-1,4-dihydro-[1]benzothiolo[2,3-b]pyrazine-2,3-dione.

Molecular Properties

Compound Name7-chloro-1,4-dihydro-[1]benzothiolo[2,3-b]pyrazine-2,3-dione
PubChem CID19800077
Molecular FormulaC10H5ClN2O2S
Molecular Weight252.68 g/mol
Exact Mass251.98
IUPAC Name7-chloro-1,4-dihydro-[1]benzothiolo[2,3-b]pyrazine-2,3-dione
SMILESO=c1[nH]c2sc3cc(Cl)ccc3c2[nH]c1=O
InChIInChI=1S/C10H5ClN2O2S/c11-4-1-2-5-6(3-4)16-10-7(5)12-8(14)9(15)13-10/h1-3H,(H,12,14)(H,13,15)
InChIKeyQSXODYURTACOAJ-UHFFFAOYSA-N
XLogP2.08
TPSA65.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.68
LogP ≤ 52.08
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 7-chloro-1,4-dihydro-[1]benzothiolo[2,3-b]pyrazine-2,3-dione?
The IUPAC name of 7-chloro-1,4-dihydro-[1]benzothiolo[2,3-b]pyrazine-2,3-dione (CID 19800077) is 7-chloro-1,4-dihydro-[1]benzothiolo[2,3-b]pyrazine-2,3-dione.
What is the SMILES notation for 7-chloro-1,4-dihydro-[1]benzothiolo[2,3-b]pyrazine-2,3-dione?
The canonical SMILES for 7-chloro-1,4-dihydro-[1]benzothiolo[2,3-b]pyrazine-2,3-dione is O=c1[nH]c2sc3cc(Cl)ccc3c2[nH]c1=O.
What is the InChIKey of 7-chloro-1,4-dihydro-[1]benzothiolo[2,3-b]pyrazine-2,3-dione?
The InChIKey is QSXODYURTACOAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5ClN2O2S/c11-4-1-2-5-6(3-4)16-10-7(5)12-8(14)9(15)13-10/h1-3H,(H,12,14)(H,13,15).
What are the key properties of 7-chloro-1,4-dihydro-[1]benzothiolo[2,3-b]pyrazine-2,3-dione?
7-chloro-1,4-dihydro-[1]benzothiolo[2,3-b]pyrazine-2,3-dione has a molecular weight of 252.68 g/mol, XLogP of 2.08, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-1,4-dihydro-[1]benzothiolo[2,3-b]pyrazine-2,3-dione is sourced from PubChem (CID 19800077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).