methyl 5-(diethylcarbamoyl)-4-methyl-2-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonylamino)thiophene-3-carboxylate

C18H20N6O4S — CID 15991397

IUPACmethyl 5-(diethylcarbamoyl)-4-methyl-2-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonylamino)thiophene-3-carboxylate
SMILESCCN(CC)C(=O)c1sc(NC(=O)c2nc3ncccn3n2)c(C(=O)OC)c1C
InChIInChI=1S/C18H20N6O4S/c1-5-23(6-2)16(26)12-10(3)11(17(27)28-4)15(29-12)21-14(25)13-20-18-19-8-7-9-24(18)22-13/h7-9H,5-6H2,1-4H3,(H,21,25)
InChIKeyWAXFZMMPDXZGAK-UHFFFAOYSA-N
MW416.46 g/mol
LogP2.02
Rot. Bonds6

About methyl 5-(diethylcarbamoyl)-4-methyl-2-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonylamino)thiophene-3-carboxylate

methyl 5-(diethylcarbamoyl)-4-methyl-2-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonylamino)thiophene-3-carboxylate (PubChem CID 15991397) has the molecular formula C18H20N6O4S and a molecular weight of 416.46 g/mol. Its IUPAC name is methyl 5-(diethylcarbamoyl)-4-methyl-2-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonylamino)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(diethylcarbamoyl)-4-methyl-2-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonylamino)thiophene-3-carboxylate
PubChem CID15991397
Molecular FormulaC18H20N6O4S
Molecular Weight416.46 g/mol
Exact Mass416.13
IUPAC Namemethyl 5-(diethylcarbamoyl)-4-methyl-2-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonylamino)thiophene-3-carboxylate
SMILESCCN(CC)C(=O)c1sc(NC(=O)c2nc3ncccn3n2)c(C(=O)OC)c1C
InChIInChI=1S/C18H20N6O4S/c1-5-23(6-2)16(26)12-10(3)11(17(27)28-4)15(29-12)21-14(25)13-20-18-19-8-7-9-24(18)22-13/h7-9H,5-6H2,1-4H3,(H,21,25)
InChIKeyWAXFZMMPDXZGAK-UHFFFAOYSA-N
XLogP2.02
TPSA118.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(diethylcarbamoyl)-4-methyl-2-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonylamino)thiophene-3-carboxylate?
The IUPAC name of methyl 5-(diethylcarbamoyl)-4-methyl-2-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonylamino)thiophene-3-carboxylate (CID 15991397) is methyl 5-(diethylcarbamoyl)-4-methyl-2-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonylamino)thiophene-3-carboxylate.
What is the SMILES notation for methyl 5-(diethylcarbamoyl)-4-methyl-2-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonylamino)thiophene-3-carboxylate?
The canonical SMILES for methyl 5-(diethylcarbamoyl)-4-methyl-2-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonylamino)thiophene-3-carboxylate is CCN(CC)C(=O)c1sc(NC(=O)c2nc3ncccn3n2)c(C(=O)OC)c1C.
What is the InChIKey of methyl 5-(diethylcarbamoyl)-4-methyl-2-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonylamino)thiophene-3-carboxylate?
The InChIKey is WAXFZMMPDXZGAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O4S/c1-5-23(6-2)16(26)12-10(3)11(17(27)28-4)15(29-12)21-14(25)13-20-18-19-8-7-9-24(18)22-13/h7-9H,5-6H2,1-4H3,(H,21,25).
What are the key properties of methyl 5-(diethylcarbamoyl)-4-methyl-2-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonylamino)thiophene-3-carboxylate?
methyl 5-(diethylcarbamoyl)-4-methyl-2-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonylamino)thiophene-3-carboxylate has a molecular weight of 416.46 g/mol, XLogP of 2.02, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(diethylcarbamoyl)-4-methyl-2-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonylamino)thiophene-3-carboxylate is sourced from PubChem (CID 15991397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).