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ethyl 5-({[3-(sec-butoxycarbonyl)-4,5,6,7-tetrahydro-1-benzothien-2-yl]amino}carbonyl)-1-methyl-1H-pyrazole-3-carboxylate

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ethyl 5-({[3-(sec-butoxycarbonyl)-4,5,6,7-tetrahydro-1-benzothien-2-yl]amino}carbonyl)-1-methyl-1H-pyrazole-3-carboxylate
SpectraBase Compound ID CP30sZljLel
InChI InChI=1S/C21H27N3O5S/c1-5-12(3)29-21(27)17-13-9-7-8-10-16(13)30-19(17)22-18(25)15-11-14(23-24(15)4)20(26)28-6-2/h11-12H,5-10H2,1-4H3,(H,22,25)
InChIKey DZXQBVOOTRLASZ-UHFFFAOYSA-N
Mol Weight 433.52 g/mol
Molecular Formula C21H27N3O5S
Exact Mass 433.167142 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID EFnLLiuZSAP
Name Ethyl 5-({[3-(sec-butoxycarbonyl)-4,5,6,7-tetrahydro-1-benzothien-2-yl]amino}carbonyl)-1-methyl-1H-pyrazole-3-carboxylate
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 433.167142150 u
Formula C21H27N3O5S
InChI InChI=1S/C21H27N3O5S/c1-5-12(3)29-21(27)17-13-9-7-8-10-16(13)30-19(17)22-18(25)15-11-14(23-24(15)4)20(26)28-6-2/h11-12H,5-10H2,1-4H3,(H,22,25)
InChIKey DZXQBVOOTRLASZ-UHFFFAOYSA-N
Molecular Weight 433.523 g/mol
SMILES N(C(C1=CC(C(=O)OCC)=NN1C)=O)C1=C(C(OC(CC)C)=O)C2=C(CCCC2)S1