trans-Dimethyl 10-methyl-4-oxo-2-(phenylthio)-4,6,6a,9,11,11a-hexahydro-1H-pyrido[1,2-b]isoquinoline-7,8-dicarboxylate

SpectraBase Compound ID	43jGUU8r3Wv
InChI	InChI=1S/C24H25NO5S/c1-14-9-19(23(27)29-2)22(24(28)30-3)20-13-25-15(11-18(14)20)10-17(12-21(25)26)31-16-7-5-4-6-8-16/h4-8,12,15,20H,9-11,13H2,1-3H3/t15-,20+/m1/s1
InChIKey	IOFHMINHBHVFRD-QRWLVFNGSA-N Google Search
Mol Weight	439.53 g/mol
Molecular Formula	C24H25NO5S
Exact Mass	439.145344 g/mol

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SpectraBase Spectrum ID	9c4D04FnCtx
Name	Trans-dimethyl 10-methyl-4-oxo-2-(phenylthio)-4,6,6A,9,11,11A-hexahydro-1H-pyrido[1,2-B]isoquinoline-7,8-dicarboxylate
Comments	Computed using SmartSpectra Model v1.42
Copyright	Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass	439.145344078 u
Formula	C24H25NO5S
InChI	InChI=1S/C24H25NO5S/c1-14-9-19(23(27)29-2)22(24(28)30-3)20-13-25-15(11-18(14)20)10-17(12-21(25)26)31-16-7-5-4-6-8-16/h4-8,12,15,20H,9-11,13H2,1-3H3/t15-,20+/m1/s1
InChIKey	IOFHMINHBHVFRD-QRWLVFNGSA-N
Molecular Weight	439.526 g/mol
SMILES	C1(=C([C@]2(CN3C(C=C(C[C@@]3(CC2=C(C1)C)[H])SC=1C=CC=CC1)=O)[H])C(=O)OC)C(=O)OC
Spectrum/Structure Validation Score (Vapor Phase IR)	0.890952