4-O-tert-butyl 5-O-methyl pyrrolo[2,3-d]thiadiazole-4,5-dicarboxylate

C11H13N3O4S — CID 134943290

IUPAC4-O-tert-butyl 5-O-methyl pyrrolo[2,3-d]thiadiazole-4,5-dicarboxylate
SMILESCOC(=O)c1cc2snnc2n1C(=O)OC(C)(C)C
InChIInChI=1S/C11H13N3O4S/c1-11(2,3)18-10(16)14-6(9(15)17-4)5-7-8(14)12-13-19-7/h5H,1-4H3
InChIKeyHCGBXVVTSMATFK-UHFFFAOYSA-N
MW283.31 g/mol
LogP2.06
Rot. Bonds1

About 4-O-tert-butyl 5-O-methyl pyrrolo[2,3-d]thiadiazole-4,5-dicarboxylate

4-O-tert-butyl 5-O-methyl pyrrolo[2,3-d]thiadiazole-4,5-dicarboxylate (PubChem CID 134943290) has the molecular formula C11H13N3O4S and a molecular weight of 283.31 g/mol. Its IUPAC name is 4-O-tert-butyl 5-O-methyl pyrrolo[2,3-d]thiadiazole-4,5-dicarboxylate.

Molecular Properties

Compound Name4-O-tert-butyl 5-O-methyl pyrrolo[2,3-d]thiadiazole-4,5-dicarboxylate
PubChem CID134943290
Molecular FormulaC11H13N3O4S
Molecular Weight283.31 g/mol
Exact Mass283.06
IUPAC Name4-O-tert-butyl 5-O-methyl pyrrolo[2,3-d]thiadiazole-4,5-dicarboxylate
SMILESCOC(=O)c1cc2snnc2n1C(=O)OC(C)(C)C
InChIInChI=1S/C11H13N3O4S/c1-11(2,3)18-10(16)14-6(9(15)17-4)5-7-8(14)12-13-19-7/h5H,1-4H3
InChIKeyHCGBXVVTSMATFK-UHFFFAOYSA-N
XLogP2.06
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.31
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 5-O-methyl pyrrolo[2,3-d]thiadiazole-4,5-dicarboxylate?
The IUPAC name of 4-O-tert-butyl 5-O-methyl pyrrolo[2,3-d]thiadiazole-4,5-dicarboxylate (CID 134943290) is 4-O-tert-butyl 5-O-methyl pyrrolo[2,3-d]thiadiazole-4,5-dicarboxylate.
What is the SMILES notation for 4-O-tert-butyl 5-O-methyl pyrrolo[2,3-d]thiadiazole-4,5-dicarboxylate?
The canonical SMILES for 4-O-tert-butyl 5-O-methyl pyrrolo[2,3-d]thiadiazole-4,5-dicarboxylate is COC(=O)c1cc2snnc2n1C(=O)OC(C)(C)C.
What is the InChIKey of 4-O-tert-butyl 5-O-methyl pyrrolo[2,3-d]thiadiazole-4,5-dicarboxylate?
The InChIKey is HCGBXVVTSMATFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O4S/c1-11(2,3)18-10(16)14-6(9(15)17-4)5-7-8(14)12-13-19-7/h5H,1-4H3.
What are the key properties of 4-O-tert-butyl 5-O-methyl pyrrolo[2,3-d]thiadiazole-4,5-dicarboxylate?
4-O-tert-butyl 5-O-methyl pyrrolo[2,3-d]thiadiazole-4,5-dicarboxylate has a molecular weight of 283.31 g/mol, XLogP of 2.06, 1 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 5-O-methyl pyrrolo[2,3-d]thiadiazole-4,5-dicarboxylate is sourced from PubChem (CID 134943290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).