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

C24H20ClF3N4O3S2 — CID 4191280

IUPACethyl 2-[[3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2nn3c(C(F)(F)F)cc(-c4cccs4)nc3c2Cl)sc2c1CCC(C)C2
InChIInChI=1S/C24H20ClF3N4O3S2/c1-3-35-23(34)17-12-7-6-11(2)9-15(12)37-22(17)30-21(33)19-18(25)20-29-13(14-5-4-8-36-14)10-16(24(26,27)28)32(20)31-19/h4-5,8,10-11H,3,6-7,9H2,1-2H3,(H,30,33)
InChIKeyNITSEPMIWXNTEZ-UHFFFAOYSA-N
MW569.03 g/mol
LogP6.75
Rot. Bonds5

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

ethyl 2-[[3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 4191280) has the molecular formula C24H20ClF3N4O3S2 and a molecular weight of 569.03 g/mol. Its IUPAC name is ethyl 2-[[3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID4191280
Molecular FormulaC24H20ClF3N4O3S2
Molecular Weight569.03 g/mol
Exact Mass568.06
IUPAC Nameethyl 2-[[3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2nn3c(C(F)(F)F)cc(-c4cccs4)nc3c2Cl)sc2c1CCC(C)C2
InChIInChI=1S/C24H20ClF3N4O3S2/c1-3-35-23(34)17-12-7-6-11(2)9-15(12)37-22(17)30-21(33)19-18(25)20-29-13(14-5-4-8-36-14)10-16(24(26,27)28)32(20)31-19/h4-5,8,10-11H,3,6-7,9H2,1-2H3,(H,30,33)
InChIKeyNITSEPMIWXNTEZ-UHFFFAOYSA-N
XLogP6.75
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.03
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[[3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-6-methyl-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-[[3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 4191280) is ethyl 2-[[3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2nn3c(C(F)(F)F)cc(-c4cccs4)nc3c2Cl)sc2c1CCC(C)C2.
What is the InChIKey of ethyl 2-[[3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is NITSEPMIWXNTEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClF3N4O3S2/c1-3-35-23(34)17-12-7-6-11(2)9-15(12)37-22(17)30-21(33)19-18(25)20-29-13(14-5-4-8-36-14)10-16(24(26,27)28)32(20)31-19/h4-5,8,10-11H,3,6-7,9H2,1-2H3,(H,30,33).
What are the key properties of ethyl 2-[[3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[[3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 569.03 g/mol, XLogP of 6.75, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 4191280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).