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

C16H16N6O4S — CID 3148782

IUPACpropyl 5-carbamoyl-4-methyl-2-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonylamino)thiophene-3-carboxylate
SMILESCCCOC(=O)c1c(NC(=O)c2nc3ncccn3n2)sc(C(N)=O)c1C
InChIInChI=1S/C16H16N6O4S/c1-3-7-26-15(25)9-8(2)10(11(17)23)27-14(9)20-13(24)12-19-16-18-5-4-6-22(16)21-12/h4-6H,3,7H2,1-2H3,(H2,17,23)(H,20,24)
InChIKeyDKJSINWGFCIQOY-UHFFFAOYSA-N
MW388.41 g/mol
LogP1.41
Rot. Bonds6

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

propyl 5-carbamoyl-4-methyl-2-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonylamino)thiophene-3-carboxylate (PubChem CID 3148782) has the molecular formula C16H16N6O4S and a molecular weight of 388.41 g/mol. Its IUPAC name is propyl 5-carbamoyl-4-methyl-2-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonylamino)thiophene-3-carboxylate.

Molecular Properties

Compound Namepropyl 5-carbamoyl-4-methyl-2-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonylamino)thiophene-3-carboxylate
PubChem CID3148782
Molecular FormulaC16H16N6O4S
Molecular Weight388.41 g/mol
Exact Mass388.10
IUPAC Namepropyl 5-carbamoyl-4-methyl-2-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonylamino)thiophene-3-carboxylate
SMILESCCCOC(=O)c1c(NC(=O)c2nc3ncccn3n2)sc(C(N)=O)c1C
InChIInChI=1S/C16H16N6O4S/c1-3-7-26-15(25)9-8(2)10(11(17)23)27-14(9)20-13(24)12-19-16-18-5-4-6-22(16)21-12/h4-6H,3,7H2,1-2H3,(H2,17,23)(H,20,24)
InChIKeyDKJSINWGFCIQOY-UHFFFAOYSA-N
XLogP1.41
TPSA141.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.41
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze propyl 5-carbamoyl-4-methyl-2-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonylamino)thiophene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of propyl 5-carbamoyl-4-methyl-2-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonylamino)thiophene-3-carboxylate?
The IUPAC name of propyl 5-carbamoyl-4-methyl-2-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonylamino)thiophene-3-carboxylate (CID 3148782) is propyl 5-carbamoyl-4-methyl-2-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonylamino)thiophene-3-carboxylate.
What is the SMILES notation for propyl 5-carbamoyl-4-methyl-2-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonylamino)thiophene-3-carboxylate?
The canonical SMILES for propyl 5-carbamoyl-4-methyl-2-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonylamino)thiophene-3-carboxylate is CCCOC(=O)c1c(NC(=O)c2nc3ncccn3n2)sc(C(N)=O)c1C.
What is the InChIKey of propyl 5-carbamoyl-4-methyl-2-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonylamino)thiophene-3-carboxylate?
The InChIKey is DKJSINWGFCIQOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6O4S/c1-3-7-26-15(25)9-8(2)10(11(17)23)27-14(9)20-13(24)12-19-16-18-5-4-6-22(16)21-12/h4-6H,3,7H2,1-2H3,(H2,17,23)(H,20,24).
What are the key properties of propyl 5-carbamoyl-4-methyl-2-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonylamino)thiophene-3-carboxylate?
propyl 5-carbamoyl-4-methyl-2-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonylamino)thiophene-3-carboxylate has a molecular weight of 388.41 g/mol, XLogP of 1.41, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 5-carbamoyl-4-methyl-2-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonylamino)thiophene-3-carboxylate is sourced from PubChem (CID 3148782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).