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4-[({[(3-chloro-1-benzothien-2-yl)carbonyl]amino}carbothioyl)amino]-N-(2,6-dimethoxy-4-pyrimidinyl)benzenesulfonamide

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4-[({[(3-chloro-1-benzothien-2-yl)carbonyl]amino}carbothioyl)amino]-N-(2,6-dimethoxy-4-pyrimidinyl)benzenesulfonamide
SpectraBase Compound ID A7Urfgqbv8N
InChI InChI=1S/C22H18ClN5O5S3/c1-32-17-11-16(25-21(26-17)33-2)28-36(30,31)13-9-7-12(8-10-13)24-22(34)27-20(29)19-18(23)14-5-3-4-6-15(14)35-19/h3-11H,1-2H3,(H,25,26,28)(H2,24,27,29,34)
InChIKey MWLPNRDFKQUNBR-UHFFFAOYSA-N
Mol Weight 564.05 g/mol
Molecular Formula C22H18ClN5O5S3
Exact Mass 563.01586 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 2HJEBa6mXq9
Name 4-[({[(3-chloro-1-benzothien-2-yl)carbonyl]amino}carbothioyl)amino]-N-(2,6-dimethoxy-4-pyrimidinyl)benzenesulfonamide
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 563.015859917 u
Formula C22H18ClN5O5S3
InChI InChI=1S/C22H18ClN5O5S3/c1-32-17-11-16(25-21(26-17)33-2)28-36(30,31)13-9-7-12(8-10-13)24-22(34)27-20(29)19-18(23)14-5-3-4-6-15(14)35-19/h3-11H,1-2H3,(H,25,26,28)(H2,24,27,29,34)
InChIKey MWLPNRDFKQUNBR-UHFFFAOYSA-N
SMILES N(C(C=1SC=2C=CC=CC2C1Cl)=O)C(NC=1C=CC(S(NC=2N=C(OC)N=C(C2)OC)(=O)=O)=CC1)=S