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

C16H16N6O4S — CID 651815

IUPACmethyl 5-(dimethylcarbamoyl)-4-methyl-2-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonylamino)thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2nc3ncccn3n2)sc(C(=O)N(C)C)c1C
InChIInChI=1S/C16H16N6O4S/c1-8-9(15(25)26-4)13(27-10(8)14(24)21(2)3)19-12(23)11-18-16-17-6-5-7-22(16)20-11/h5-7H,1-4H3,(H,19,23)
InChIKeyXATWPVZEIYUYNC-UHFFFAOYSA-N
MW388.41 g/mol
LogP1.23
Rot. Bonds4

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

methyl 5-(dimethylcarbamoyl)-4-methyl-2-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonylamino)thiophene-3-carboxylate (PubChem CID 651815) has the molecular formula C16H16N6O4S and a molecular weight of 388.41 g/mol. Its IUPAC name is methyl 5-(dimethylcarbamoyl)-4-methyl-2-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonylamino)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(dimethylcarbamoyl)-4-methyl-2-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonylamino)thiophene-3-carboxylate
PubChem CID651815
Molecular FormulaC16H16N6O4S
Molecular Weight388.41 g/mol
Exact Mass388.10
IUPAC Namemethyl 5-(dimethylcarbamoyl)-4-methyl-2-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonylamino)thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2nc3ncccn3n2)sc(C(=O)N(C)C)c1C
InChIInChI=1S/C16H16N6O4S/c1-8-9(15(25)26-4)13(27-10(8)14(24)21(2)3)19-12(23)11-18-16-17-6-5-7-22(16)20-11/h5-7H,1-4H3,(H,19,23)
InChIKeyXATWPVZEIYUYNC-UHFFFAOYSA-N
XLogP1.23
TPSA118.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.41
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(dimethylcarbamoyl)-4-methyl-2-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonylamino)thiophene-3-carboxylate?
The IUPAC name of methyl 5-(dimethylcarbamoyl)-4-methyl-2-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonylamino)thiophene-3-carboxylate (CID 651815) is methyl 5-(dimethylcarbamoyl)-4-methyl-2-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonylamino)thiophene-3-carboxylate.
What is the SMILES notation for methyl 5-(dimethylcarbamoyl)-4-methyl-2-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonylamino)thiophene-3-carboxylate?
The canonical SMILES for methyl 5-(dimethylcarbamoyl)-4-methyl-2-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonylamino)thiophene-3-carboxylate is COC(=O)c1c(NC(=O)c2nc3ncccn3n2)sc(C(=O)N(C)C)c1C.
What is the InChIKey of methyl 5-(dimethylcarbamoyl)-4-methyl-2-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonylamino)thiophene-3-carboxylate?
The InChIKey is XATWPVZEIYUYNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6O4S/c1-8-9(15(25)26-4)13(27-10(8)14(24)21(2)3)19-12(23)11-18-16-17-6-5-7-22(16)20-11/h5-7H,1-4H3,(H,19,23).
What are the key properties of methyl 5-(dimethylcarbamoyl)-4-methyl-2-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonylamino)thiophene-3-carboxylate?
methyl 5-(dimethylcarbamoyl)-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 1.23, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(dimethylcarbamoyl)-4-methyl-2-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonylamino)thiophene-3-carboxylate is sourced from PubChem (CID 651815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).