ethyl 6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidine-2-carboxylate

C18H19F3N6O2S — CID 58333741

IUPACethyl 6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidine-2-carboxylate
SMILESCCCc1cc2c(N3CCn4c(nnc4C(F)(F)F)C3)nc(C(=O)OCC)nc2s1
InChIInChI=1S/C18H19F3N6O2S/c1-3-5-10-8-11-14(22-13(16(28)29-4-2)23-15(11)30-10)26-6-7-27-12(9-26)24-25-17(27)18(19,20)21/h8H,3-7,9H2,1-2H3
InChIKeyMENJGSMJXVJAHP-UHFFFAOYSA-N
MW440.45 g/mol
LogP3.45
Rot. Bonds5

About ethyl 6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidine-2-carboxylate

ethyl 6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidine-2-carboxylate (PubChem CID 58333741) has the molecular formula C18H19F3N6O2S and a molecular weight of 440.45 g/mol. Its IUPAC name is ethyl 6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidine-2-carboxylate
PubChem CID58333741
Molecular FormulaC18H19F3N6O2S
Molecular Weight440.45 g/mol
Exact Mass440.12
IUPAC Nameethyl 6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidine-2-carboxylate
SMILESCCCc1cc2c(N3CCn4c(nnc4C(F)(F)F)C3)nc(C(=O)OCC)nc2s1
InChIInChI=1S/C18H19F3N6O2S/c1-3-5-10-8-11-14(22-13(16(28)29-4-2)23-15(11)30-10)26-6-7-27-12(9-26)24-25-17(27)18(19,20)21/h8H,3-7,9H2,1-2H3
InChIKeyMENJGSMJXVJAHP-UHFFFAOYSA-N
XLogP3.45
TPSA86.03 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.45
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidine-2-carboxylate?
The IUPAC name of ethyl 6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidine-2-carboxylate (CID 58333741) is ethyl 6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidine-2-carboxylate.
What is the SMILES notation for ethyl 6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidine-2-carboxylate?
The canonical SMILES for ethyl 6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidine-2-carboxylate is CCCc1cc2c(N3CCn4c(nnc4C(F)(F)F)C3)nc(C(=O)OCC)nc2s1.
What is the InChIKey of ethyl 6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidine-2-carboxylate?
The InChIKey is MENJGSMJXVJAHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N6O2S/c1-3-5-10-8-11-14(22-13(16(28)29-4-2)23-15(11)30-10)26-6-7-27-12(9-26)24-25-17(27)18(19,20)21/h8H,3-7,9H2,1-2H3.
What are the key properties of ethyl 6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidine-2-carboxylate?
ethyl 6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidine-2-carboxylate has a molecular weight of 440.45 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidine-2-carboxylate is sourced from PubChem (CID 58333741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).