ethyl 2-[2-[[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carbonyl]amino]-1,3-thiazol-4-yl]acetate

C15H13F3N4O3S2 — CID 19617230

IUPACethyl 2-[2-[[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carbonyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)c2cc3c(C(F)(F)F)nn(C)c3s2)n1
InChIInChI=1S/C15H13F3N4O3S2/c1-3-25-10(23)4-7-6-26-14(19-7)20-12(24)9-5-8-11(15(16,17)18)21-22(2)13(8)27-9/h5-6H,3-4H2,1-2H3,(H,19,20,24)
InChIKeyRBXQSQSERKEULE-UHFFFAOYSA-N
MW418.42 g/mol
LogP3.47
Rot. Bonds5

About ethyl 2-[2-[[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carbonyl]amino]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carbonyl]amino]-1,3-thiazol-4-yl]acetate (PubChem CID 19617230) has the molecular formula C15H13F3N4O3S2 and a molecular weight of 418.42 g/mol. Its IUPAC name is ethyl 2-[2-[[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carbonyl]amino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carbonyl]amino]-1,3-thiazol-4-yl]acetate
PubChem CID19617230
Molecular FormulaC15H13F3N4O3S2
Molecular Weight418.42 g/mol
Exact Mass418.04
IUPAC Nameethyl 2-[2-[[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carbonyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)c2cc3c(C(F)(F)F)nn(C)c3s2)n1
InChIInChI=1S/C15H13F3N4O3S2/c1-3-25-10(23)4-7-6-26-14(19-7)20-12(24)9-5-8-11(15(16,17)18)21-22(2)13(8)27-9/h5-6H,3-4H2,1-2H3,(H,19,20,24)
InChIKeyRBXQSQSERKEULE-UHFFFAOYSA-N
XLogP3.47
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 2-[2-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-1,3-thiazol-4-yl]acetate
CID 19477527
N-[4-(1-ethyl-5-methylpyrazol-4-yl)-1,3-thiazol-2-yl]-1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxamide
CID 29092784
ethyl 2-[2-[[1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]-1,3-thiazol-4-yl]acetate
CID 24574739
1-methyl-N-(2-methylphenyl)-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxamide
CID 29096728
ethyl 2-(2-acetamido-1,3-thiazol-4-yl)acetate
CID 3477732
ethyl 2-[2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 19530829
methyl 2-[2-[[1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]-1,3-thiazol-4-yl]acetate
CID 38986276
ethyl 2-[2-[(1-methylpyrazole-4-carbonyl)amino]-1,3-thiazol-4-yl]acetate
CID 19474564
ethyl 2-[2-[(4-bromo-1-methylpyrazole-5-carbonyl)amino]-1,3-thiazol-4-yl]acetate
CID 19475057
ethyl 2-[2-[(1-phenyl-3-propan-2-ylpyrazole-5-carbonyl)amino]-1,3-thiazol-4-yl]acetate
CID 52900111
ethyl 2-[2-[[5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate
CID 19447415
ethyl 2-[2-[[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-1,3-thiazol-4-yl]acetate
CID 24666390

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carbonyl]amino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carbonyl]amino]-1,3-thiazol-4-yl]acetate (CID 19617230) is ethyl 2-[2-[[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carbonyl]amino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carbonyl]amino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carbonyl]amino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=O)c2cc3c(C(F)(F)F)nn(C)c3s2)n1.
What is the InChIKey of ethyl 2-[2-[[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carbonyl]amino]-1,3-thiazol-4-yl]acetate?
The InChIKey is RBXQSQSERKEULE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N4O3S2/c1-3-25-10(23)4-7-6-26-14(19-7)20-12(24)9-5-8-11(15(16,17)18)21-22(2)13(8)27-9/h5-6H,3-4H2,1-2H3,(H,19,20,24).
What are the key properties of ethyl 2-[2-[[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carbonyl]amino]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carbonyl]amino]-1,3-thiazol-4-yl]acetate has a molecular weight of 418.42 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carbonyl]amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 19617230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).