methyl 2-[[4-[(butanoylamino)methyl]-3,4-dihydro-2H-chromen-6-yl]sulfanyl]benzoate

Systemtic Name: methyl 2-[[4-[(butanoylamino)methyl]-3,4-dihydro-2H-chromen-6-yl]sulfanyl]benzoate Openeye Name: methyl 2-[4-[(butanoylamino)methyl]chroman-6-yl]sulfanylbenzoate CAS Name: 2-[[4-[(1-oxobutylamino)methyl]-3,4-dihydro-2H-1-benzopyran-6-yl]thio]benzoic acid methyl ester IUPAC Name: methyl 2-[[4-[(butanoylamino)methyl]-3,4-dihydro-2H-chromen-6-yl]sulfanyl]benzoate Traditional Name: 2-[[4-(butyramidomethyl)chroman-6-yl]thio]benzoic acid methyl ester Formula: C22H25NO4S MolecularWeight: 399.5032

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Descriptors Computed from Structure

Canonical SMILES:

CCCC(=O)NCC1CCOC2=C1C=C(C=C2)SC3=CC=CC=C3C(=O)OC

Isomeric SMILES

CCCC(=O)NCC1CCOC2=C1C=C(C=C2)SC3=CC=CC=C3C(=O)OC

InChI

InChI=1S/C22H25NO4S/c1-3-6-21(24)23-14-15-11-12-27-19-10-9-16(13-18(15)19)28-20-8-5-4-7-17(20)22(25)26-2/h4-5,7-10,13,15H,3,6,11-12,14H2,1-2H3,(H,23,24)