4-(azepan-1-yl)-1-(1-benzothiophen-3-yl)butan-1-one; 2-oxidanylpropane-1,2,3-tricarboxylic acid

Systemtic Name: 4-(azepan-1-yl)-1-(1-benzothiophen-3-yl)butan-1-one; 2-oxidanylpropane-1,2,3-tricarboxylic acid Openeye Name: 4-(azepan-1-yl)-1-(benzothiophen-3-yl)butan-1-one; citric acid CAS Name: 4-(1-azepanyl)-1-(1-benzothiophen-3-yl)-1-butanone; 2-hydroxypropane-1,2,3-tricarboxylic acid IUPAC Name: 4-(azepan-1-yl)-1-(1-benzothiophen-3-yl)butan-1-one; 2-hydroxypropane-1,2,3-tricarboxylic acid Traditional Name: 4-(azepan-1-yl)-1-(benzothiophen-3-yl)butan-1-one; citric acid Formula: C24H31NO8S MolecularWeight: 493.56984

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)CCCC(=O)C2=CSC3=CC=CC=C32.C(C(=O)O)C(CC(=O)O)(C(=O)O)O

Isomeric SMILES

C1CCCN(CC1)CCCC(=O)C2=CSC3=CC=CC=C32.C(C(=O)O)C(CC(=O)O)(C(=O)O)O

InChI

InChI=1S/C18H23NOS.C6H8O7/c20-17(9-7-13-19-11-5-1-2-6-12-19)16-14-21-18-10-4-3-8-15(16)18;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-4,8,10,14H,1-2,5-7,9,11-13H2;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)