diethyl 3-methyl-5-[[5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-2,4-dicarboxylate

C23H23F3N4O5S2 — CID 5050359

IUPACdiethyl 3-methyl-5-[[5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2cc3n(n2)C(C(F)(F)F)CC(c2cccs2)N3)c(C(=O)OCC)c1C
InChIInChI=1S/C23H23F3N4O5S2/c1-4-34-21(32)17-11(3)18(22(33)35-5-2)37-20(17)28-19(31)13-10-16-27-12(14-7-6-8-36-14)9-15(23(24,25)26)30(16)29-13/h6-8,10,12,15,27H,4-5,9H2,1-3H3,(H,28,31)
InChIKeySLGZNXXWVHIKNP-UHFFFAOYSA-N
MW556.59 g/mol
LogP5.58
Rot. Bonds7

About diethyl 3-methyl-5-[[5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-2,4-dicarboxylate

diethyl 3-methyl-5-[[5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-2,4-dicarboxylate (PubChem CID 5050359) has the molecular formula C23H23F3N4O5S2 and a molecular weight of 556.59 g/mol. Its IUPAC name is diethyl 3-methyl-5-[[5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-methyl-5-[[5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-2,4-dicarboxylate
PubChem CID5050359
Molecular FormulaC23H23F3N4O5S2
Molecular Weight556.59 g/mol
Exact Mass556.11
IUPAC Namediethyl 3-methyl-5-[[5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2cc3n(n2)C(C(F)(F)F)CC(c2cccs2)N3)c(C(=O)OCC)c1C
InChIInChI=1S/C23H23F3N4O5S2/c1-4-34-21(32)17-11(3)18(22(33)35-5-2)37-20(17)28-19(31)13-10-16-27-12(14-7-6-8-36-14)9-15(23(24,25)26)30(16)29-13/h6-8,10,12,15,27H,4-5,9H2,1-3H3,(H,28,31)
InChIKeySLGZNXXWVHIKNP-UHFFFAOYSA-N
XLogP5.58
TPSA111.55 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.59
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze diethyl 3-methyl-5-[[5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-2,4-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of diethyl 3-methyl-5-[[5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 3-methyl-5-[[5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-2,4-dicarboxylate (CID 5050359) is diethyl 3-methyl-5-[[5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 3-methyl-5-[[5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 3-methyl-5-[[5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=O)c2cc3n(n2)C(C(F)(F)F)CC(c2cccs2)N3)c(C(=O)OCC)c1C.
What is the InChIKey of diethyl 3-methyl-5-[[5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-2,4-dicarboxylate?
The InChIKey is SLGZNXXWVHIKNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N4O5S2/c1-4-34-21(32)17-11(3)18(22(33)35-5-2)37-20(17)28-19(31)13-10-16-27-12(14-7-6-8-36-14)9-15(23(24,25)26)30(16)29-13/h6-8,10,12,15,27H,4-5,9H2,1-3H3,(H,28,31).
What are the key properties of diethyl 3-methyl-5-[[5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-2,4-dicarboxylate?
diethyl 3-methyl-5-[[5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-2,4-dicarboxylate has a molecular weight of 556.59 g/mol, XLogP of 5.58, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-methyl-5-[[5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 5050359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).