3-O-ethyl 7-O-methyl (7R)-6,7-dihydro-4H-triazolo[5,1-c][1,4]thiazine-3,7-dicarboxylate

C10H13N3O4S — CID 154707067

IUPAC3-O-ethyl 7-O-methyl (7R)-6,7-dihydro-4H-triazolo[5,1-c][1,4]thiazine-3,7-dicarboxylate
SMILESCCOC(=O)c1nnn2c1CSC[C@H]2C(=O)OC
InChIInChI=1S/C10H13N3O4S/c1-3-17-10(15)8-6-4-18-5-7(9(14)16-2)13(6)12-11-8/h7H,3-5H2,1-2H3/t7-/m0/s1
InChIKeyYLHVGXJMAQTRLT-ZETCQYMHSA-N
MW271.30 g/mol
LogP0.42
Rot. Bonds3

About 3-O-ethyl 7-O-methyl (7R)-6,7-dihydro-4H-triazolo[5,1-c][1,4]thiazine-3,7-dicarboxylate

3-O-ethyl 7-O-methyl (7R)-6,7-dihydro-4H-triazolo[5,1-c][1,4]thiazine-3,7-dicarboxylate (PubChem CID 154707067) has the molecular formula C10H13N3O4S and a molecular weight of 271.30 g/mol. Its IUPAC name is 3-O-ethyl 7-O-methyl (7R)-6,7-dihydro-4H-triazolo[5,1-c][1,4]thiazine-3,7-dicarboxylate.

Molecular Properties

Compound Name3-O-ethyl 7-O-methyl (7R)-6,7-dihydro-4H-triazolo[5,1-c][1,4]thiazine-3,7-dicarboxylate
PubChem CID154707067
Molecular FormulaC10H13N3O4S
Molecular Weight271.30 g/mol
Exact Mass271.06
IUPAC Name3-O-ethyl 7-O-methyl (7R)-6,7-dihydro-4H-triazolo[5,1-c][1,4]thiazine-3,7-dicarboxylate
SMILESCCOC(=O)c1nnn2c1CSC[C@H]2C(=O)OC
InChIInChI=1S/C10H13N3O4S/c1-3-17-10(15)8-6-4-18-5-7(9(14)16-2)13(6)12-11-8/h7H,3-5H2,1-2H3/t7-/m0/s1
InChIKeyYLHVGXJMAQTRLT-ZETCQYMHSA-N
XLogP0.42
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.30
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-O-ethyl 7-O-methyl (7R)-6,7-dihydro-4H-triazolo[5,1-c][1,4]thiazine-3,7-dicarboxylate?
The IUPAC name of 3-O-ethyl 7-O-methyl (7R)-6,7-dihydro-4H-triazolo[5,1-c][1,4]thiazine-3,7-dicarboxylate (CID 154707067) is 3-O-ethyl 7-O-methyl (7R)-6,7-dihydro-4H-triazolo[5,1-c][1,4]thiazine-3,7-dicarboxylate.
What is the SMILES notation for 3-O-ethyl 7-O-methyl (7R)-6,7-dihydro-4H-triazolo[5,1-c][1,4]thiazine-3,7-dicarboxylate?
The canonical SMILES for 3-O-ethyl 7-O-methyl (7R)-6,7-dihydro-4H-triazolo[5,1-c][1,4]thiazine-3,7-dicarboxylate is CCOC(=O)c1nnn2c1CSC[C@H]2C(=O)OC.
What is the InChIKey of 3-O-ethyl 7-O-methyl (7R)-6,7-dihydro-4H-triazolo[5,1-c][1,4]thiazine-3,7-dicarboxylate?
The InChIKey is YLHVGXJMAQTRLT-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H13N3O4S/c1-3-17-10(15)8-6-4-18-5-7(9(14)16-2)13(6)12-11-8/h7H,3-5H2,1-2H3/t7-/m0/s1.
What are the key properties of 3-O-ethyl 7-O-methyl (7R)-6,7-dihydro-4H-triazolo[5,1-c][1,4]thiazine-3,7-dicarboxylate?
3-O-ethyl 7-O-methyl (7R)-6,7-dihydro-4H-triazolo[5,1-c][1,4]thiazine-3,7-dicarboxylate has a molecular weight of 271.30 g/mol, XLogP of 0.42, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-ethyl 7-O-methyl (7R)-6,7-dihydro-4H-triazolo[5,1-c][1,4]thiazine-3,7-dicarboxylate is sourced from PubChem (CID 154707067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).