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ethyl 2-({[(5-isopropyl-4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

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ethyl 2-({[(5-isopropyl-4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SpectraBase Compound ID FSY0jOmhnsi
InChI InChI=1S/C19H26N4O3S2/c1-5-26-18(25)15-12-8-6-7-9-13(12)28-17(15)20-14(24)10-27-19-22-21-16(11(2)3)23(19)4/h11H,5-10H2,1-4H3,(H,20,24)
InChIKey XQANPFABJQSYNZ-UHFFFAOYSA-N
Mol Weight 422.56 g/mol
Molecular Formula C19H26N4O3S2
Exact Mass 422.144633 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID CYX0C29igTs
Name Ethyl 2-({[(5-isopropyl-4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 422.144633058 u
Formula C19H26N4O3S2
InChI InChI=1S/C19H26N4O3S2/c1-5-26-18(25)15-12-8-6-7-9-13(12)28-17(15)20-14(24)10-27-19-22-21-16(11(2)3)23(19)4/h11H,5-10H2,1-4H3,(H,20,24)
InChIKey XQANPFABJQSYNZ-UHFFFAOYSA-N
Molecular Weight 422.562 g/mol
SMILES N(C1=C(C=2CCCCC2S1)C(=O)OCC)C(=O)CSC=1N(C(C(C)C)=NN1)C