ethyl 5-acetyl-4-methyl-2-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]thiophene-3-carboxylate

C15H14F3N3O4S — CID 19508133

IUPACethyl 5-acetyl-4-methyl-2-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cc(C(F)(F)F)[nH]n2)sc(C(C)=O)c1C
InChIInChI=1S/C15H14F3N3O4S/c1-4-25-14(24)10-6(2)11(7(3)22)26-13(10)19-12(23)8-5-9(21-20-8)15(16,17)18/h5H,4H2,1-3H3,(H,19,23)(H,20,21)
InChIKeyQXBOBCNTWMSNFC-UHFFFAOYSA-N
MW389.36 g/mol
LogP3.43
Rot. Bonds5

About ethyl 5-acetyl-4-methyl-2-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]thiophene-3-carboxylate

ethyl 5-acetyl-4-methyl-2-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]thiophene-3-carboxylate (PubChem CID 19508133) has the molecular formula C15H14F3N3O4S and a molecular weight of 389.36 g/mol. Its IUPAC name is ethyl 5-acetyl-4-methyl-2-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetyl-4-methyl-2-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]thiophene-3-carboxylate
PubChem CID19508133
Molecular FormulaC15H14F3N3O4S
Molecular Weight389.36 g/mol
Exact Mass389.07
IUPAC Nameethyl 5-acetyl-4-methyl-2-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cc(C(F)(F)F)[nH]n2)sc(C(C)=O)c1C
InChIInChI=1S/C15H14F3N3O4S/c1-4-25-14(24)10-6(2)11(7(3)22)26-13(10)19-12(23)8-5-9(21-20-8)15(16,17)18/h5H,4H2,1-3H3,(H,19,23)(H,20,21)
InChIKeyQXBOBCNTWMSNFC-UHFFFAOYSA-N
XLogP3.43
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.36
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetyl-4-methyl-2-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 5-acetyl-4-methyl-2-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]thiophene-3-carboxylate (CID 19508133) is ethyl 5-acetyl-4-methyl-2-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-acetyl-4-methyl-2-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 5-acetyl-4-methyl-2-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2cc(C(F)(F)F)[nH]n2)sc(C(C)=O)c1C.
What is the InChIKey of ethyl 5-acetyl-4-methyl-2-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]thiophene-3-carboxylate?
The InChIKey is QXBOBCNTWMSNFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N3O4S/c1-4-25-14(24)10-6(2)11(7(3)22)26-13(10)19-12(23)8-5-9(21-20-8)15(16,17)18/h5H,4H2,1-3H3,(H,19,23)(H,20,21).
What are the key properties of ethyl 5-acetyl-4-methyl-2-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]thiophene-3-carboxylate?
ethyl 5-acetyl-4-methyl-2-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]thiophene-3-carboxylate has a molecular weight of 389.36 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetyl-4-methyl-2-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 19508133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).