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(2S)-2-[(2-benzyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-yl)amino]-3-phenylpropanoic acid

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(2S)-2-[(2-benzyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-yl)amino]-3-phenylpropanoic acid
SpectraBase Compound ID 3TCCTgtaohx
InChI InChI=1S/C26H25N3O2S/c30-26(31)20(15-17-9-3-1-4-10-17)27-24-23-19-13-7-8-14-21(19)32-25(23)29-22(28-24)16-18-11-5-2-6-12-18/h1-6,9-12,20H,7-8,13-16H2,(H,30,31)(H,27,28,29)
InChIKey BBAVKGJFFHPYOL-UHFFFAOYSA-N
Mol Weight 443.57 g/mol
Molecular Formula C26H25N3O2S
Exact Mass 443.166748 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID FBv689MnPbd
Name (2S)-2-[(2-Benzyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-D]pyrimidin-4-yl)amino]-3-phenylpropanoic acid
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 443.166748229 u
Formula C26H25N3O2S
InChI InChI=1S/C26H25N3O2S/c30-26(31)20(15-17-9-3-1-4-10-17)27-24-23-19-13-7-8-14-21(19)32-25(23)29-22(28-24)16-18-11-5-2-6-12-18/h1-6,9-12,20H,7-8,13-16H2,(H,30,31)(H,27,28,29)
InChIKey BBAVKGJFFHPYOL-UHFFFAOYSA-N
Molecular Weight 443.565 g/mol
SMILES N(C=1C2=C(SC3=C2CCCC3)N=C(N1)CC1=CC=CC=C1)C(C(=O)O)CC1=CC=CC=C1