ethyl 4-phenyl-2-[[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-3-carboxylate

C25H17F3N4O3S2 — CID 3661654

IUPACethyl 4-phenyl-2-[[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1
InChIInChI=1S/C25H17F3N4O3S2/c1-2-35-24(34)21-15(14-7-4-3-5-8-14)13-37-23(21)30-22(33)17-12-20-29-16(18-9-6-10-36-18)11-19(25(26,27)28)32(20)31-17/h3-13H,2H2,1H3,(H,30,33)
InChIKeyGMAARYNCGCKHAU-UHFFFAOYSA-N
MW542.56 g/mol
LogP6.63
Rot. Bonds6

About ethyl 4-phenyl-2-[[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-3-carboxylate

ethyl 4-phenyl-2-[[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-3-carboxylate (PubChem CID 3661654) has the molecular formula C25H17F3N4O3S2 and a molecular weight of 542.56 g/mol. Its IUPAC name is ethyl 4-phenyl-2-[[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-phenyl-2-[[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-3-carboxylate
PubChem CID3661654
Molecular FormulaC25H17F3N4O3S2
Molecular Weight542.56 g/mol
Exact Mass542.07
IUPAC Nameethyl 4-phenyl-2-[[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1
InChIInChI=1S/C25H17F3N4O3S2/c1-2-35-24(34)21-15(14-7-4-3-5-8-14)13-37-23(21)30-22(33)17-12-20-29-16(18-9-6-10-36-18)11-19(25(26,27)28)32(20)31-17/h3-13H,2H2,1H3,(H,30,33)
InChIKeyGMAARYNCGCKHAU-UHFFFAOYSA-N
XLogP6.63
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.56
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

Analyze ethyl 4-phenyl-2-[[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-phenyl-2-[[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4-phenyl-2-[[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-3-carboxylate (CID 3661654) is ethyl 4-phenyl-2-[[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-phenyl-2-[[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-phenyl-2-[[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1.
What is the InChIKey of ethyl 4-phenyl-2-[[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-3-carboxylate?
The InChIKey is GMAARYNCGCKHAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F3N4O3S2/c1-2-35-24(34)21-15(14-7-4-3-5-8-14)13-37-23(21)30-22(33)17-12-20-29-16(18-9-6-10-36-18)11-19(25(26,27)28)32(20)31-17/h3-13H,2H2,1H3,(H,30,33).
What are the key properties of ethyl 4-phenyl-2-[[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-3-carboxylate?
ethyl 4-phenyl-2-[[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-3-carboxylate has a molecular weight of 542.56 g/mol, XLogP of 6.63, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-phenyl-2-[[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 3661654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).