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

View entire compound with spectra: 2 NMR

methyl 2-[({[4-butyl-5-(4-chloro-1,3-dimethyl-1H-pyrazol-5-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SpectraBase Compound ID IAI3pL2EDxd
InChI InChI=1S/C23H29ClN6O3S2/c1-5-6-11-30-20(19-18(24)13(2)28-29(19)3)26-27-23(30)34-12-16(31)25-21-17(22(32)33-4)14-9-7-8-10-15(14)35-21/h5-12H2,1-4H3,(H,25,31)
InChIKey ZKRLNUHCHIHQCD-UHFFFAOYSA-N
Mol Weight 537.1 g/mol
Molecular Formula C23H29ClN6O3S2
Exact Mass 536.143109 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID Hj5XbTSM6CP
Name Methyl 2-[({[4-butyl-5-(4-chloro-1,3-dimethyl-1H-pyrazol-5-yl)-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 536.143108863 u
Formula C23H29ClN6O3S2
InChI InChI=1S/C23H29ClN6O3S2/c1-5-6-11-30-20(19-18(24)13(2)28-29(19)3)26-27-23(30)34-12-16(31)25-21-17(22(32)33-4)14-9-7-8-10-15(14)35-21/h5-12H2,1-4H3,(H,25,31)
InChIKey ZKRLNUHCHIHQCD-UHFFFAOYSA-N
Molecular Weight 537.097 g/mol
SMILES N(C1=C(C=2CCCCC2S1)C(=O)OC)C(CSC=1N(C(C=2N(N=C(C2Cl)C)C)=NN1)CCCC)=O