methyl 6-hydroxy-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-1-benzothiophene-2-carboxylate

C12H10N2O6S2 — CID 165122678

IUPACmethyl 6-hydroxy-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1cc2cc(N3CC(=O)NS3(=O)=O)c(O)cc2s1
InChIInChI=1S/C12H10N2O6S2/c1-20-12(17)10-3-6-2-7(8(15)4-9(6)21-10)14-5-11(16)13-22(14,18)19/h2-4,15H,5H2,1H3,(H,13,16)
InChIKeyKYFAEDZPKZAKJZ-UHFFFAOYSA-N
MW342.35 g/mol
LogP0.57
Rot. Bonds2

About methyl 6-hydroxy-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-1-benzothiophene-2-carboxylate

methyl 6-hydroxy-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-1-benzothiophene-2-carboxylate (PubChem CID 165122678) has the molecular formula C12H10N2O6S2 and a molecular weight of 342.35 g/mol. Its IUPAC name is methyl 6-hydroxy-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-hydroxy-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-1-benzothiophene-2-carboxylate
PubChem CID165122678
Molecular FormulaC12H10N2O6S2
Molecular Weight342.35 g/mol
Exact Mass342.00
IUPAC Namemethyl 6-hydroxy-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1cc2cc(N3CC(=O)NS3(=O)=O)c(O)cc2s1
InChIInChI=1S/C12H10N2O6S2/c1-20-12(17)10-3-6-2-7(8(15)4-9(6)21-10)14-5-11(16)13-22(14,18)19/h2-4,15H,5H2,1H3,(H,13,16)
InChIKeyKYFAEDZPKZAKJZ-UHFFFAOYSA-N
XLogP0.57
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 6-hydroxy-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 6-hydroxy-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-1-benzothiophene-2-carboxylate (CID 165122678) is methyl 6-hydroxy-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 6-hydroxy-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 6-hydroxy-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-1-benzothiophene-2-carboxylate is COC(=O)c1cc2cc(N3CC(=O)NS3(=O)=O)c(O)cc2s1.
What is the InChIKey of methyl 6-hydroxy-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-1-benzothiophene-2-carboxylate?
The InChIKey is KYFAEDZPKZAKJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O6S2/c1-20-12(17)10-3-6-2-7(8(15)4-9(6)21-10)14-5-11(16)13-22(14,18)19/h2-4,15H,5H2,1H3,(H,13,16).
What are the key properties of methyl 6-hydroxy-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-1-benzothiophene-2-carboxylate?
methyl 6-hydroxy-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-1-benzothiophene-2-carboxylate has a molecular weight of 342.35 g/mol, XLogP of 0.57, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-hydroxy-5-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 165122678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).