2-O-ethyl 4-O-methyl 3-methyl-5-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonylamino)thiophene-2,4-dicarboxylate

C16H15N5O5S — CID 3148779

IUPAC2-O-ethyl 4-O-methyl 3-methyl-5-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonylamino)thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2nc3ncccn3n2)c(C(=O)OC)c1C
InChIInChI=1S/C16H15N5O5S/c1-4-26-15(24)10-8(2)9(14(23)25-3)13(27-10)19-12(22)11-18-16-17-6-5-7-21(16)20-11/h5-7H,4H2,1-3H3,(H,19,22)
InChIKeyMTNDVCNEIIJXQO-UHFFFAOYSA-N
MW389.39 g/mol
LogP1.71
Rot. Bonds5

About 2-O-ethyl 4-O-methyl 3-methyl-5-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonylamino)thiophene-2,4-dicarboxylate

2-O-ethyl 4-O-methyl 3-methyl-5-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonylamino)thiophene-2,4-dicarboxylate (PubChem CID 3148779) has the molecular formula C16H15N5O5S and a molecular weight of 389.39 g/mol. Its IUPAC name is 2-O-ethyl 4-O-methyl 3-methyl-5-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonylamino)thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-ethyl 4-O-methyl 3-methyl-5-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonylamino)thiophene-2,4-dicarboxylate
PubChem CID3148779
Molecular FormulaC16H15N5O5S
Molecular Weight389.39 g/mol
Exact Mass389.08
IUPAC Name2-O-ethyl 4-O-methyl 3-methyl-5-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonylamino)thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2nc3ncccn3n2)c(C(=O)OC)c1C
InChIInChI=1S/C16H15N5O5S/c1-4-26-15(24)10-8(2)9(14(23)25-3)13(27-10)19-12(22)11-18-16-17-6-5-7-21(16)20-11/h5-7H,4H2,1-3H3,(H,19,22)
InChIKeyMTNDVCNEIIJXQO-UHFFFAOYSA-N
XLogP1.71
TPSA124.78 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.39
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-O-ethyl 4-O-methyl 3-methyl-5-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonylamino)thiophene-2,4-dicarboxylate?
The IUPAC name of 2-O-ethyl 4-O-methyl 3-methyl-5-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonylamino)thiophene-2,4-dicarboxylate (CID 3148779) is 2-O-ethyl 4-O-methyl 3-methyl-5-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonylamino)thiophene-2,4-dicarboxylate.
What is the SMILES notation for 2-O-ethyl 4-O-methyl 3-methyl-5-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonylamino)thiophene-2,4-dicarboxylate?
The canonical SMILES for 2-O-ethyl 4-O-methyl 3-methyl-5-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonylamino)thiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=O)c2nc3ncccn3n2)c(C(=O)OC)c1C.
What is the InChIKey of 2-O-ethyl 4-O-methyl 3-methyl-5-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonylamino)thiophene-2,4-dicarboxylate?
The InChIKey is MTNDVCNEIIJXQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O5S/c1-4-26-15(24)10-8(2)9(14(23)25-3)13(27-10)19-12(22)11-18-16-17-6-5-7-21(16)20-11/h5-7H,4H2,1-3H3,(H,19,22).
What are the key properties of 2-O-ethyl 4-O-methyl 3-methyl-5-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonylamino)thiophene-2,4-dicarboxylate?
2-O-ethyl 4-O-methyl 3-methyl-5-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonylamino)thiophene-2,4-dicarboxylate has a molecular weight of 389.39 g/mol, XLogP of 1.71, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-ethyl 4-O-methyl 3-methyl-5-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonylamino)thiophene-2,4-dicarboxylate is sourced from PubChem (CID 3148779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).