ethyl 4,5-dimethyl-2-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiophene-3-carboxylate

C16H18F3N3O3S — CID 1111137

IUPACethyl 4,5-dimethyl-2-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)Cn2nc(C(F)(F)F)cc2C)sc(C)c1C
InChIInChI=1S/C16H18F3N3O3S/c1-5-25-15(24)13-9(3)10(4)26-14(13)20-12(23)7-22-8(2)6-11(21-22)16(17,18)19/h6H,5,7H2,1-4H3,(H,20,23)
InChIKeyLIFYMRLKGFHAIM-UHFFFAOYSA-N
MW389.40 g/mol
LogP3.70
Rot. Bonds5

About ethyl 4,5-dimethyl-2-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiophene-3-carboxylate

ethyl 4,5-dimethyl-2-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiophene-3-carboxylate (PubChem CID 1111137) has the molecular formula C16H18F3N3O3S and a molecular weight of 389.40 g/mol. Its IUPAC name is ethyl 4,5-dimethyl-2-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4,5-dimethyl-2-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiophene-3-carboxylate
PubChem CID1111137
Molecular FormulaC16H18F3N3O3S
Molecular Weight389.40 g/mol
Exact Mass389.10
IUPAC Nameethyl 4,5-dimethyl-2-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)Cn2nc(C(F)(F)F)cc2C)sc(C)c1C
InChIInChI=1S/C16H18F3N3O3S/c1-5-25-15(24)13-9(3)10(4)26-14(13)20-12(23)7-22-8(2)6-11(21-22)16(17,18)19/h6H,5,7H2,1-4H3,(H,20,23)
InChIKeyLIFYMRLKGFHAIM-UHFFFAOYSA-N
XLogP3.70
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.40
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4,5-dimethyl-2-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiophene-3-carboxylate with MolForge

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Related Compounds

methyl 4,5-dimethyl-2-{[(1-methyl-1H-pyrazol-5-yl)carbonyl]amino}thiophene-3-carboxylate
CID 573359
ethyl 2-{[(4-bromo-1-ethyl-1H-pyrazol-5-yl)carbonyl]amino}-4,5-dimethyl-3-thiophenecarboxylate
CID 995662
2-ethyl 4-isopropyl 5-{[3-(1,5-dimethyl-1H-pyrazol-4-yl)acryloyl]amino}-3-methyl-2,4-thiophenedicarboxylate
CID 1001206
diethyl 5-{[3-(1-ethyl-5-methyl-1H-pyrazol-4-yl)acryloyl]amino}-3-methyl-2,4-thiophenedicarboxylate
CID 1001549
2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxamide
CID 52950062
2-ethyl 4-propyl 5-{[3-(1,5-dimethyl-1H-pyrazol-4-yl)acryloyl]amino}-3-methyl-2,4-thiophenedicarboxylate
CID 1770002
ethyl 2-({[3,5-bis(difluoromethyl)-1H-pyrazol-1-yl]acetyl}amino)-4,5-dimethyl-3-thiophenecarboxylate
CID 996760
isopropyl 4,5-dimethyl-2-({[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetyl}amino)-3-thiophenecarboxylate
CID 1022829
methyl 2-({[3,5-bis(difluoromethyl)-1H-pyrazol-1-yl]acetyl}amino)-4,5-dimethyl-3-thiophenecarboxylate
CID 1229825
2-[[(4-Bromo-1-ethyl-3-pyrazolyl)-oxomethyl]amino]-4,5-dimethyl-3-thiophenecarboxylic acid ethyl ester
CID 2056595
2-methyl 4-propyl 5-{[3-(1,5-dimethyl-1H-pyrazol-4-yl)acryloyl]amino}-3-methyl-2,4-thiophenedicarboxylate
CID 6272498
diethyl 3-methyl-5-({[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetyl}amino)-2,4-thiophenedicarboxylate
CID 1100790

Frequently Asked Questions

What is the IUPAC name of ethyl 4,5-dimethyl-2-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4,5-dimethyl-2-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiophene-3-carboxylate (CID 1111137) is ethyl 4,5-dimethyl-2-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4,5-dimethyl-2-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4,5-dimethyl-2-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)Cn2nc(C(F)(F)F)cc2C)sc(C)c1C.
What is the InChIKey of ethyl 4,5-dimethyl-2-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiophene-3-carboxylate?
The InChIKey is LIFYMRLKGFHAIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N3O3S/c1-5-25-15(24)13-9(3)10(4)26-14(13)20-12(23)7-22-8(2)6-11(21-22)16(17,18)19/h6H,5,7H2,1-4H3,(H,20,23).
What are the key properties of ethyl 4,5-dimethyl-2-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiophene-3-carboxylate?
ethyl 4,5-dimethyl-2-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiophene-3-carboxylate has a molecular weight of 389.40 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,5-dimethyl-2-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 1111137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).