ethyl 2-[[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C23H19F3N4O3S2 — CID 3122964

IUPACethyl 2-[[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cnn3c(C(F)(F)F)cc(-c4cccs4)nc23)sc2c1CCCC2
InChIInChI=1S/C23H19F3N4O3S2/c1-2-33-22(32)18-12-6-3-4-7-15(12)35-21(18)29-20(31)13-11-27-30-17(23(24,25)26)10-14(28-19(13)30)16-8-5-9-34-16/h5,8-11H,2-4,6-7H2,1H3,(H,29,31)
InChIKeyLSOAVWYOIFJYJW-UHFFFAOYSA-N
MW520.56 g/mol
LogP5.85
Rot. Bonds5

About ethyl 2-[[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 3122964) has the molecular formula C23H19F3N4O3S2 and a molecular weight of 520.56 g/mol. Its IUPAC name is ethyl 2-[[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID3122964
Molecular FormulaC23H19F3N4O3S2
Molecular Weight520.56 g/mol
Exact Mass520.09
IUPAC Nameethyl 2-[[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cnn3c(C(F)(F)F)cc(-c4cccs4)nc23)sc2c1CCCC2
InChIInChI=1S/C23H19F3N4O3S2/c1-2-33-22(32)18-12-6-3-4-7-15(12)35-21(18)29-20(31)13-11-27-30-17(23(24,25)26)10-14(28-19(13)30)16-8-5-9-34-16/h5,8-11H,2-4,6-7H2,1H3,(H,29,31)
InChIKeyLSOAVWYOIFJYJW-UHFFFAOYSA-N
XLogP5.85
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.56
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 3122964) is ethyl 2-[[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2cnn3c(C(F)(F)F)cc(-c4cccs4)nc23)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is LSOAVWYOIFJYJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N4O3S2/c1-2-33-22(32)18-12-6-3-4-7-15(12)35-21(18)29-20(31)13-11-27-30-17(23(24,25)26)10-14(28-19(13)30)16-8-5-9-34-16/h5,8-11H,2-4,6-7H2,1H3,(H,29,31).
What are the key properties of ethyl 2-[[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 520.56 g/mol, XLogP of 5.85, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 3122964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).