1-[(2R,3R)-5-Amino-4-cyano-3-(4-methoxy-phenyl)-2,3-dihydro-thiophene-2-carbonyl]-3-(4-chloro-phenyl)-urea

SpectraBase Compound ID	3DiMtC0Oi9m
InChI	InChI=1S/C20H17ClN4O3S/c1-28-14-8-2-11(3-9-14)16-15(10-22)18(23)29-17(16)19(26)25-20(27)24-13-6-4-12(21)5-7-13/h2-9,16-17H,23H2,1H3,(H2,24,25,26,27)/t16-,17-/m1/s1
InChIKey	GEKNBSLZRBQYNC-IAGOWNOFSA-N Google Search
Mol Weight	428.89 g/mol
Molecular Formula	C20H17ClN4O3S
Exact Mass	428.070989 g/mol

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SpectraBase Spectrum ID	6CkzjoTHINN
Name	1-[(2R,3R)-5-Amino-4-cyano-3-(4-methoxy-phenyl)-2,3-dihydro-thiophene-2-carbonyl]-3-(4-chloro-phenyl)-urea
Comments	Computed using SmartSpectra Model v1.42
Copyright	Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass	428.070989294 u
Formula	C20H17ClN4O3S
InChI	InChI=1S/C20H17ClN4O3S/c1-28-14-8-2-11(3-9-14)16-15(10-22)18(23)29-17(16)19(26)25-20(27)24-13-6-4-12(21)5-7-13/h2-9,16-17H,23H2,1H3,(H2,24,25,26,27)/t16-,17-/m1/s1
InChIKey	GEKNBSLZRBQYNC-IAGOWNOFSA-N
Molecular Weight	428.894 g/mol
SMILES	C1(=C(S[C@]([C@@]1(C1=CC=C(C=C1)OC)[H])(C(NC(NC1=CC=C(C=C1)Cl)=O)=O)[H])N)C#N
Spectrum/Structure Validation Score (Vapor Phase IR)	0.918134