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benzoic acid, 2-[[[(7-ethyl-3,4,5,6,7,8-hexahydro-4-oxo-3-phenylbenzo[4,5]thieno[2,3-d]pyrimidin-2-yl)thio]acetyl]amino]-, methyl ester
SpectraBase Compound ID 2wifE3CQl7E
InChI InChI=1S/C28H27N3O4S2/c1-3-17-13-14-20-22(15-17)37-25-24(20)26(33)31(18-9-5-4-6-10-18)28(30-25)36-16-23(32)29-21-12-8-7-11-19(21)27(34)35-2/h4-12,17H,3,13-16H2,1-2H3,(H,29,32)
InChIKey FQBWBXJAYZMWEI-UHFFFAOYSA-N
Mol Weight 533.66 g/mol
Molecular Formula C28H27N3O4S2
Exact Mass 533.144299 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 9earjWWSro3
Name 2-[[2-[(7-ethyl-4-keto-3-phenyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-2-yl)thio]acetyl]amino]benzoic acid methyl ester
Alternate Name(s) 2-[[2-[(7-ethyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)thio]-1-oxoethyl]amino]benzoic acid methyl ester Methyl 2-({[(7-ethyl-4-oxo-3-phenyl-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl}amino)benzoate Methyl 2-[2-[(7-ethyl-4-oxidanylidene-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]ethanoylamino]benzoate Methyl 2-[[2-[(7-ethyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate Methyl 2-[[2-[(7-ethyl-4-oxo-3-phenyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
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Formula C28H27N3O4S2
InChI InChI=1S/C28H27N3O4S2/c1-3-17-13-14-20-22(15-17)37-25-24(20)26(33)31(18-9-5-4-6-10-18)28(30-25)36-16-23(32)29-21-12-8-7-11-19(21)27(34)35-2/h4-12,17H,3,13-16H2,1-2H3,(H,29,32)
InChIKey FQBWBXJAYZMWEI-UHFFFAOYSA-N
Molecular Weight 533.661 g/mol
SMILES N(c1c(C(=O)OC)cccc1)C(CSC=1N(C(c2c(N1)sc1c2CCC(CC)C1)=O)c1ccccc1)=O
SPLASH splash10-001i-2957010000-8c44c3db1237a82d2016
Wiley ID 1459853