tert-butyl 2-(1-benzofuran-2-carbonylamino)-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-3-carboxylate

C23H20F3N3O4S — CID 59225732

IUPACtert-butyl 2-(1-benzofuran-2-carbonylamino)-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-3-carboxylate
SMILESCn1nc(C(F)(F)F)cc1-c1csc(NC(=O)c2cc3ccccc3o2)c1C(=O)OC(C)(C)C
InChIInChI=1S/C23H20F3N3O4S/c1-22(2,3)33-21(31)18-13(14-10-17(23(24,25)26)28-29(14)4)11-34-20(18)27-19(30)16-9-12-7-5-6-8-15(12)32-16/h5-11H,1-4H3,(H,27,30)
InChIKeySFECTXBZUIJFMR-UHFFFAOYSA-N
MW491.49 g/mol
LogP6.12
Rot. Bonds4

About tert-butyl 2-(1-benzofuran-2-carbonylamino)-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-3-carboxylate

tert-butyl 2-(1-benzofuran-2-carbonylamino)-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-3-carboxylate (PubChem CID 59225732) has the molecular formula C23H20F3N3O4S and a molecular weight of 491.49 g/mol. Its IUPAC name is tert-butyl 2-(1-benzofuran-2-carbonylamino)-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(1-benzofuran-2-carbonylamino)-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-3-carboxylate
PubChem CID59225732
Molecular FormulaC23H20F3N3O4S
Molecular Weight491.49 g/mol
Exact Mass491.11
IUPAC Nametert-butyl 2-(1-benzofuran-2-carbonylamino)-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-3-carboxylate
SMILESCn1nc(C(F)(F)F)cc1-c1csc(NC(=O)c2cc3ccccc3o2)c1C(=O)OC(C)(C)C
InChIInChI=1S/C23H20F3N3O4S/c1-22(2,3)33-21(31)18-13(14-10-17(23(24,25)26)28-29(14)4)11-34-20(18)27-19(30)16-9-12-7-5-6-8-15(12)32-16/h5-11H,1-4H3,(H,27,30)
InChIKeySFECTXBZUIJFMR-UHFFFAOYSA-N
XLogP6.12
TPSA86.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.49
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-amino-N-(1-benzofuran-2-yl)-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]benzamide
CID 54596347
2-(1-benzofuran-2-carbonylamino)-4-phenylthiophene-3-carboxylic acid
CID 2360560
tert-butyl 1-benzofuran-2-carboxylate
CID 63896278
2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-4-(2,5-dimethylpyrazol-3-yl)thiophene-3-carboxylic acid
CID 58337780
2-(1-benzofuran-2-carbonylamino)-4-(7-methoxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid
CID 58295563
2-(1-benzofuran-2-carbonylamino)-4-(4-chloro-3,5-difluorophenyl)thiophene-3-carboxylic acid
CID 59536052
ethyl 2-(1-benzofuran-2-carbonylamino)thiophene-3-carboxylate
CID 8718221
2-(1-benzofuran-2-carbonylamino)-4-(2,6-difluoro-3-pyridinyl)thiophene-3-carboxylic acid;ethane;N-methylethanimidoyl fluoride
CID 143950022
2-(1-benzofuran-2-carbonylamino)-4-(3,4-dichloro-2-methylphenyl)thiophene-3-carboxylic acid
CID 59535990
[2-(1-benzofuran-2-carbonylamino)-4-(4-cyclopropyl-2,3-difluorophenyl)thiophene-3-carbonyl] 2-(1-benzofuran-2-carbonylamino)-4-(4-fluoro-2,3-dimethylphenyl)thiophene-3-carboxylate
CID 87307856
N-(1-methylpyrazol-3-yl)-1-benzofuran-2-carboxamide
CID 27148287
N-[6-amino-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-pyridinyl]benzamide
CID 58486832

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(1-benzofuran-2-carbonylamino)-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-3-carboxylate?
The IUPAC name of tert-butyl 2-(1-benzofuran-2-carbonylamino)-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-3-carboxylate (CID 59225732) is tert-butyl 2-(1-benzofuran-2-carbonylamino)-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-3-carboxylate.
What is the SMILES notation for tert-butyl 2-(1-benzofuran-2-carbonylamino)-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-3-carboxylate?
The canonical SMILES for tert-butyl 2-(1-benzofuran-2-carbonylamino)-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-3-carboxylate is Cn1nc(C(F)(F)F)cc1-c1csc(NC(=O)c2cc3ccccc3o2)c1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(1-benzofuran-2-carbonylamino)-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-3-carboxylate?
The InChIKey is SFECTXBZUIJFMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N3O4S/c1-22(2,3)33-21(31)18-13(14-10-17(23(24,25)26)28-29(14)4)11-34-20(18)27-19(30)16-9-12-7-5-6-8-15(12)32-16/h5-11H,1-4H3,(H,27,30).
What are the key properties of tert-butyl 2-(1-benzofuran-2-carbonylamino)-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-3-carboxylate?
tert-butyl 2-(1-benzofuran-2-carbonylamino)-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-3-carboxylate has a molecular weight of 491.49 g/mol, XLogP of 6.12, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(1-benzofuran-2-carbonylamino)-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-3-carboxylate is sourced from PubChem (CID 59225732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).