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methyl 2-{[(3-chloroanilino)carbonyl]amino}-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

View entire compound with spectra: 2 NMR

methyl 2-{[(3-chloroanilino)carbonyl]amino}-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SpectraBase Compound ID 5ATPnvwec47
InChI InChI=1S/C18H19ClN2O3S/c1-24-17(22)15-13-8-3-2-4-9-14(13)25-16(15)21-18(23)20-12-7-5-6-11(19)10-12/h5-7,10H,2-4,8-9H2,1H3,(H2,20,21,23)
InChIKey IDICQQZGCDLESU-UHFFFAOYSA-N
Mol Weight 378.87 g/mol
Molecular Formula C18H19ClN2O3S
Exact Mass 378.080491 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID sYjpHcpQk
Name Methyl 2-{[(3-chloroanilino)carbonyl]amino}-5,6,7,8-tetrahydro-4H-cyclohepta[B]thiophene-3-carboxylate
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 378.080491351 u
Formula C18H19ClN2O3S
InChI InChI=1S/C18H19ClN2O3S/c1-24-17(22)15-13-8-3-2-4-9-14(13)25-16(15)21-18(23)20-12-7-5-6-11(19)10-12/h5-7,10H,2-4,8-9H2,1H3,(H2,20,21,23)
InChIKey IDICQQZGCDLESU-UHFFFAOYSA-N
Molecular Weight 378.874 g/mol
SMILES N(C1=C(C2=C(CCCCC2)S1)C(=O)OC)C(NC=1C=C(Cl)C=CC1)=O