Propyl 5-carbamoyl-4-methyl-2-[([1,2,4]triazolo[1,5-a]pyrimidin-2-ylcarbonyl)amino]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)C1=C(SC(=C1C)C(=O)N)NC(=O)C2=NN3C=CC=NC3=N2
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
MW388.40 g/mol
LogP2.20
Rot. Bonds7

About Propyl 5-carbamoyl-4-methyl-2-[([1,2,4]triazolo[1,5-a]pyrimidin-2-ylcarbonyl)amino]thiophene-3-carboxylate

Propyl 5-carbamoyl-4-methyl-2-[([1,2,4]triazolo[1,5-a]pyrimidin-2-ylcarbonyl)amino]thiophene-3-carboxylate (PubChem CID 3148782) has the molecular formula C16H16N6O4S and a molecular weight of 388.40 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]pyrimidin-2-ylcarbonyl)amino]thiophene-3-carboxylate
PubChem CID3148782
Molecular FormulaC16H16N6O4S
Molecular Weight388.40 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)C1=C(SC(=C1C)C(=O)N)NC(=O)C2=NN3C=CC=NC3=N2
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
XLogP2.20
TPSA170.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity593

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.40
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of Propyl 5-carbamoyl-4-methyl-2-[([1,2,4]triazolo[1,5-a]pyrimidin-2-ylcarbonyl)amino]thiophene-3-carboxylate?
The IUPAC name of Propyl 5-carbamoyl-4-methyl-2-[([1,2,4]triazolo[1,5-a]pyrimidin-2-ylcarbonyl)amino]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]pyrimidin-2-ylcarbonyl)amino]thiophene-3-carboxylate?
The canonical SMILES for Propyl 5-carbamoyl-4-methyl-2-[([1,2,4]triazolo[1,5-a]pyrimidin-2-ylcarbonyl)amino]thiophene-3-carboxylate is CCCOC(=O)C1=C(SC(=C1C)C(=O)N)NC(=O)C2=NN3C=CC=NC3=N2.
What is the InChIKey of Propyl 5-carbamoyl-4-methyl-2-[([1,2,4]triazolo[1,5-a]pyrimidin-2-ylcarbonyl)amino]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]pyrimidin-2-ylcarbonyl)amino]thiophene-3-carboxylate?
Propyl 5-carbamoyl-4-methyl-2-[([1,2,4]triazolo[1,5-a]pyrimidin-2-ylcarbonyl)amino]thiophene-3-carboxylate has a molecular weight of 388.40 g/mol, XLogP of 2.20, 7 rotatable bonds, 2 hydrogen bond donors, and 8 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]pyrimidin-2-ylcarbonyl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 3148782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).