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Methyl 2-[({[(2-phenyl-4-quinolinyl)carbonyl]amino}carbothioyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[B]thiophene-3-carboxylate

View entire compound with spectra: 2 NMR

Methyl 2-[({[(2-phenyl-4-quinolinyl)carbonyl]amino}carbothioyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[B]thiophene-3-carboxylate
SpectraBase Compound ID 4k6u9kPNin1
InChI InChI=1S/C29H27N3O3S2/c1-35-28(34)25-20-14-7-2-3-8-16-24(20)37-27(25)32-29(36)31-26(33)21-17-23(18-11-5-4-6-12-18)30-22-15-10-9-13-19(21)22/h4-6,9-13,15,17H,2-3,7-8,14,16H2,1H3,(H2,31,32,33,36)
InChIKey VZIFAHLQMQYPFN-UHFFFAOYSA-N
Mol Weight 529.67 g/mol
Molecular Formula C29H27N3O3S2
Exact Mass 529.149384 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 8v9oryYEUeX
Name Methyl 2-[({[(2-phenyl-4-quinolinyl)carbonyl]amino}carbothioyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[B]thiophene-3-carboxylate
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 529.149384086 u
Formula C29H27N3O3S2
InChI InChI=1S/C29H27N3O3S2/c1-35-28(34)25-20-14-7-2-3-8-16-24(20)37-27(25)32-29(36)31-26(33)21-17-23(18-11-5-4-6-12-18)30-22-15-10-9-13-19(21)22/h4-6,9-13,15,17H,2-3,7-8,14,16H2,1H3,(H2,31,32,33,36)
InChIKey VZIFAHLQMQYPFN-UHFFFAOYSA-N
Molecular Weight 529.673 g/mol
SMILES N(C1=C(C=2CCCCCCC2S1)C(=O)OC)C(NC(C1=CC(C2=CC=CC=C2)=NC2=C1C=CC=C2)=O)=S