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

C18H19N5O5S — CID 2056740

IUPAC2-O-ethyl 4-O-propan-2-yl 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(C)C)c1C
InChIInChI=1S/C18H19N5O5S/c1-5-27-17(26)12-10(4)11(16(25)28-9(2)3)15(29-12)21-14(24)13-20-18-19-7-6-8-23(18)22-13/h6-9H,5H2,1-4H3,(H,21,24)
InChIKeyOKWNQHOQLWGNIN-UHFFFAOYSA-N
MW417.45 g/mol
LogP2.49
Rot. Bonds6

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

2-O-ethyl 4-O-propan-2-yl 3-methyl-5-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonylamino)thiophene-2,4-dicarboxylate (PubChem CID 2056740) has the molecular formula C18H19N5O5S and a molecular weight of 417.45 g/mol. Its IUPAC name is 2-O-ethyl 4-O-propan-2-yl 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-propan-2-yl 3-methyl-5-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonylamino)thiophene-2,4-dicarboxylate
PubChem CID2056740
Molecular FormulaC18H19N5O5S
Molecular Weight417.45 g/mol
Exact Mass417.11
IUPAC Name2-O-ethyl 4-O-propan-2-yl 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(C)C)c1C
InChIInChI=1S/C18H19N5O5S/c1-5-27-17(26)12-10(4)11(16(25)28-9(2)3)15(29-12)21-14(24)13-20-18-19-7-6-8-23(18)22-13/h6-9H,5H2,1-4H3,(H,21,24)
InChIKeyOKWNQHOQLWGNIN-UHFFFAOYSA-N
XLogP2.49
TPSA124.78 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.45
LogP ≤ 52.49
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-propan-2-yl 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-propan-2-yl 3-methyl-5-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonylamino)thiophene-2,4-dicarboxylate (CID 2056740) is 2-O-ethyl 4-O-propan-2-yl 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-propan-2-yl 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-propan-2-yl 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(C)C)c1C.
What is the InChIKey of 2-O-ethyl 4-O-propan-2-yl 3-methyl-5-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonylamino)thiophene-2,4-dicarboxylate?
The InChIKey is OKWNQHOQLWGNIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O5S/c1-5-27-17(26)12-10(4)11(16(25)28-9(2)3)15(29-12)21-14(24)13-20-18-19-7-6-8-23(18)22-13/h6-9H,5H2,1-4H3,(H,21,24).
What are the key properties of 2-O-ethyl 4-O-propan-2-yl 3-methyl-5-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonylamino)thiophene-2,4-dicarboxylate?
2-O-ethyl 4-O-propan-2-yl 3-methyl-5-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonylamino)thiophene-2,4-dicarboxylate has a molecular weight of 417.45 g/mol, XLogP of 2.49, 6 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-propan-2-yl 3-methyl-5-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonylamino)thiophene-2,4-dicarboxylate is sourced from PubChem (CID 2056740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).