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

C18H19N5O5S — CID 3148778

IUPAC2-O-ethyl 4-O-propyl 3-methyl-5-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonylamino)thiophene-2,4-dicarboxylate
SMILESCCCOC(=O)c1c(NC(=O)c2nc3ncccn3n2)sc(C(=O)OCC)c1C
InChIInChI=1S/C18H19N5O5S/c1-4-9-28-16(25)11-10(3)12(17(26)27-5-2)29-15(11)21-14(24)13-20-18-19-7-6-8-23(18)22-13/h6-8H,4-5,9H2,1-3H3,(H,21,24)
InChIKeySSODWWCWPZPMSH-UHFFFAOYSA-N
MW417.45 g/mol
LogP2.49
Rot. Bonds7

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

2-O-ethyl 4-O-propyl 3-methyl-5-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonylamino)thiophene-2,4-dicarboxylate (PubChem CID 3148778) has the molecular formula C18H19N5O5S and a molecular weight of 417.45 g/mol. Its IUPAC name is 2-O-ethyl 4-O-propyl 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-propyl 3-methyl-5-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonylamino)thiophene-2,4-dicarboxylate
PubChem CID3148778
Molecular FormulaC18H19N5O5S
Molecular Weight417.45 g/mol
Exact Mass417.11
IUPAC Name2-O-ethyl 4-O-propyl 3-methyl-5-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonylamino)thiophene-2,4-dicarboxylate
SMILESCCCOC(=O)c1c(NC(=O)c2nc3ncccn3n2)sc(C(=O)OCC)c1C
InChIInChI=1S/C18H19N5O5S/c1-4-9-28-16(25)11-10(3)12(17(26)27-5-2)29-15(11)21-14(24)13-20-18-19-7-6-8-23(18)22-13/h6-8H,4-5,9H2,1-3H3,(H,21,24)
InChIKeySSODWWCWPZPMSH-UHFFFAOYSA-N
XLogP2.49
TPSA124.78 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
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-propyl 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-propyl 3-methyl-5-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonylamino)thiophene-2,4-dicarboxylate (CID 3148778) is 2-O-ethyl 4-O-propyl 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-propyl 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-propyl 3-methyl-5-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonylamino)thiophene-2,4-dicarboxylate is CCCOC(=O)c1c(NC(=O)c2nc3ncccn3n2)sc(C(=O)OCC)c1C.
What is the InChIKey of 2-O-ethyl 4-O-propyl 3-methyl-5-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonylamino)thiophene-2,4-dicarboxylate?
The InChIKey is SSODWWCWPZPMSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O5S/c1-4-9-28-16(25)11-10(3)12(17(26)27-5-2)29-15(11)21-14(24)13-20-18-19-7-6-8-23(18)22-13/h6-8H,4-5,9H2,1-3H3,(H,21,24).
What are the key properties of 2-O-ethyl 4-O-propyl 3-methyl-5-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonylamino)thiophene-2,4-dicarboxylate?
2-O-ethyl 4-O-propyl 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, 7 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-propyl 3-methyl-5-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonylamino)thiophene-2,4-dicarboxylate is sourced from PubChem (CID 3148778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).