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Methyl 4-(2,5-dimethyl-3-(2-((3-methylbenzyl)thio)acetyl)-1H-pyrrol-1-yl)benzoate

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Methyl 4-(2,5-dimethyl-3-(2-((3-methylbenzyl)thio)acetyl)-1H-pyrrol-1-yl)benzoate
SpectraBase Compound ID 9SsQjLBOxNz
InChI InChI=1S/C24H25NO3S/c1-16-6-5-7-19(12-16)14-29-15-23(26)22-13-17(2)25(18(22)3)21-10-8-20(9-11-21)24(27)28-4/h5-13H,14-15H2,1-4H3
InChIKey FPZRLVWMYYWLRU-UHFFFAOYSA-N
Mol Weight 407.53 g/mol
Molecular Formula C24H25NO3S
Exact Mass 407.155515 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID Bv6ymhYZUKP
Name Methyl 4-(2,5-dimethyl-3-(2-((3-methylbenzyl)thio)acetyl)-1H-pyrrol-1-yl)benzoate
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 407.155514840 u
Formula C24H25NO3S
InChI InChI=1S/C24H25NO3S/c1-16-6-5-7-19(12-16)14-29-15-23(26)22-13-17(2)25(18(22)3)21-10-8-20(9-11-21)24(27)28-4/h5-13H,14-15H2,1-4H3
InChIKey FPZRLVWMYYWLRU-UHFFFAOYSA-N
Molecular Weight 407.528 g/mol
SMILES C(C1=CC=C(C=C1)N1C(=C(C=C1C)C(=O)CSCC1=CC(=CC=C1)C)C)(=O)OC