methyl 3-[(4-thieno[3,2-b]thiophen-5-ylcarbonyl-1,4-diazepan-1-yl)carbonylamino]benzoate

Systemtic Name: methyl 3-[(4-thieno[3,2-b]thiophen-5-ylcarbonyl-1,4-diazepan-1-yl)carbonylamino]benzoate Openeye Name: methyl 3-[[4-(thieno[3,2-b]thiophene-5-carbonyl)-1,4-diazepane-1-carbonyl]amino]benzoate CAS Name: 3-[[oxo-[4-[oxo(5-thieno[3,2-b]thiophenyl)methyl]-1,4-diazepan-1-yl]methyl]amino]benzoic acid methyl ester IUPAC Name: methyl 3-[[4-(thieno[3,2-b]thiophene-5-carbonyl)-1,4-diazepane-1-carbonyl]amino]benzoate Traditional Name: 3-[[4-(thieno[3,2-b]thiophene-5-carbonyl)-1,4-diazepane-1-carbonyl]amino]benzoic acid methyl ester Formula: C21H21N3O4S2 MolecularWeight: 443.53914

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC(=CC=C1)NC(=O)N2CCCN(CC2)C(=O)C3=CC4=C(S3)C=CS4

Isomeric SMILES

COC(=O)C1=CC(=CC=C1)NC(=O)N2CCCN(CC2)C(=O)C3=CC4=C(S3)C=CS4

InChI

InChI=1S/C21H21N3O4S2/c1-28-20(26)14-4-2-5-15(12-14)22-21(27)24-8-3-7-23(9-10-24)19(25)18-13-17-16(30-18)6-11-29-17/h2,4-6,11-13H,3,7-10H2,1H3,(H,22,27)