ethyl 3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]thiophene-2-carboxylate

C14H15N5O4S2 — CID 54486722

IUPACethyl 3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]thiophene-2-carboxylate
SMILESCCOC(=O)c1sccc1NS(=O)(=O)c1nc2nc(C)cc(C)n2n1
InChIInChI=1S/C14H15N5O4S2/c1-4-23-12(20)11-10(5-6-24-11)18-25(21,22)14-16-13-15-8(2)7-9(3)19(13)17-14/h5-7,18H,4H2,1-3H3
InChIKeyXSVFQRWLDLHDKT-UHFFFAOYSA-N
MW381.44 g/mol
LogP1.78
Rot. Bonds5

About ethyl 3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]thiophene-2-carboxylate

ethyl 3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]thiophene-2-carboxylate (PubChem CID 54486722) has the molecular formula C14H15N5O4S2 and a molecular weight of 381.44 g/mol. Its IUPAC name is ethyl 3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]thiophene-2-carboxylate
PubChem CID54486722
Molecular FormulaC14H15N5O4S2
Molecular Weight381.44 g/mol
Exact Mass381.06
IUPAC Nameethyl 3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]thiophene-2-carboxylate
SMILESCCOC(=O)c1sccc1NS(=O)(=O)c1nc2nc(C)cc(C)n2n1
InChIInChI=1S/C14H15N5O4S2/c1-4-23-12(20)11-10(5-6-24-11)18-25(21,22)14-16-13-15-8(2)7-9(3)19(13)17-14/h5-7,18H,4H2,1-3H3
InChIKeyXSVFQRWLDLHDKT-UHFFFAOYSA-N
XLogP1.78
TPSA115.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]thiophene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]thiophene-2-carboxylate?
The IUPAC name of ethyl 3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]thiophene-2-carboxylate (CID 54486722) is ethyl 3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]thiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]thiophene-2-carboxylate?
The canonical SMILES for ethyl 3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]thiophene-2-carboxylate is CCOC(=O)c1sccc1NS(=O)(=O)c1nc2nc(C)cc(C)n2n1.
What is the InChIKey of ethyl 3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]thiophene-2-carboxylate?
The InChIKey is XSVFQRWLDLHDKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O4S2/c1-4-23-12(20)11-10(5-6-24-11)18-25(21,22)14-16-13-15-8(2)7-9(3)19(13)17-14/h5-7,18H,4H2,1-3H3.
What are the key properties of ethyl 3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]thiophene-2-carboxylate?
ethyl 3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]thiophene-2-carboxylate has a molecular weight of 381.44 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]thiophene-2-carboxylate is sourced from PubChem (CID 54486722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).