For citations & permissions, please see: Citations & Permissions - Wiley Science Solutions*

*Links on SpectraBase are not permalinks.

isopropyl 2-[({[5-(1,3-dimethyl-1H-pyrazol-5-yl)-4-(4-ethoxyphenyl)-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

isopropyl 2-[({[5-(1,3-dimethyl-1H-pyrazol-5-yl)-4-(4-ethoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SpectraBase Compound ID 9hTHAmYRcmp
InChI InChI=1S/C29H34N6O4S2/c1-6-38-20-13-11-19(12-14-20)35-26(22-15-18(4)33-34(22)5)31-32-29(35)40-16-24(36)30-27-25(28(37)39-17(2)3)21-9-7-8-10-23(21)41-27/h11-15,17H,6-10,16H2,1-5H3,(H,30,36)
InChIKey NOVZLSFTAYXPMU-UHFFFAOYSA-N
Mol Weight 594.7 g/mol
Molecular Formula C29H34N6O4S2
Exact Mass 594.208296 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

Subscribe to view the full spectrum.

The full spectrum can only be viewed using a FREE account.

SpectraBase Spectrum ID 2VHiwHgtj9
Name Isopropyl 2-[({[5-(1,3-dimethyl-1H-pyrazol-5-yl)-4-(4-ethoxyphenyl)-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 594.208295943 u
Formula C29H34N6O4S2
InChI InChI=1S/C29H34N6O4S2/c1-6-38-20-13-11-19(12-14-20)35-26(22-15-18(4)33-34(22)5)31-32-29(35)40-16-24(36)30-27-25(28(37)39-17(2)3)21-9-7-8-10-23(21)41-27/h11-15,17H,6-10,16H2,1-5H3,(H,30,36)
InChIKey NOVZLSFTAYXPMU-UHFFFAOYSA-N
Molecular Weight 594.749 g/mol
SMILES N(C1=C(C(OC(C)C)=O)C=2CCCCC2S1)C(CSC=1N(C(C=2N(N=C(C2)C)C)=NN1)C1=CC=C(C=C1)OCC)=O