ethyl 5-methyl-4-oxo-2-[7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate

C17H12F3N5O3S — CID 60587321

IUPACethyl 5-methyl-4-oxo-2-[7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(-c3cnn4c(C(F)(F)F)ccnc34)[nH]c(=O)c2c1C
InChIInChI=1S/C17H12F3N5O3S/c1-3-28-16(27)11-7(2)10-14(26)23-12(24-15(10)29-11)8-6-22-25-9(17(18,19)20)4-5-21-13(8)25/h4-6H,3H2,1-2H3,(H,23,24,26)
InChIKeyVHCWLYDDMWXTPD-UHFFFAOYSA-N
MW423.38 g/mol
LogP3.20
Rot. Bonds3

About ethyl 5-methyl-4-oxo-2-[7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate

ethyl 5-methyl-4-oxo-2-[7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 60587321) has the molecular formula C17H12F3N5O3S and a molecular weight of 423.38 g/mol. Its IUPAC name is ethyl 5-methyl-4-oxo-2-[7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-4-oxo-2-[7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID60587321
Molecular FormulaC17H12F3N5O3S
Molecular Weight423.38 g/mol
Exact Mass423.06
IUPAC Nameethyl 5-methyl-4-oxo-2-[7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(-c3cnn4c(C(F)(F)F)ccnc34)[nH]c(=O)c2c1C
InChIInChI=1S/C17H12F3N5O3S/c1-3-28-16(27)11-7(2)10-14(26)23-12(24-15(10)29-11)8-6-22-25-9(17(18,19)20)4-5-21-13(8)25/h4-6H,3H2,1-2H3,(H,23,24,26)
InChIKeyVHCWLYDDMWXTPD-UHFFFAOYSA-N
XLogP3.20
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.38
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-4-oxo-2-[7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 5-methyl-4-oxo-2-[7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate (CID 60587321) is ethyl 5-methyl-4-oxo-2-[7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 5-methyl-4-oxo-2-[7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 5-methyl-4-oxo-2-[7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2nc(-c3cnn4c(C(F)(F)F)ccnc34)[nH]c(=O)c2c1C.
What is the InChIKey of ethyl 5-methyl-4-oxo-2-[7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is VHCWLYDDMWXTPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N5O3S/c1-3-28-16(27)11-7(2)10-14(26)23-12(24-15(10)29-11)8-6-22-25-9(17(18,19)20)4-5-21-13(8)25/h4-6H,3H2,1-2H3,(H,23,24,26).
What are the key properties of ethyl 5-methyl-4-oxo-2-[7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 5-methyl-4-oxo-2-[7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 423.38 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-4-oxo-2-[7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 60587321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).