methyl 4-[[2-(azepan-1-yl)-2-thiophen-3-yl-ethyl]carbamoyl]benzoate

Systemtic Name: methyl 4-[[2-(azepan-1-yl)-2-thiophen-3-yl-ethyl]carbamoyl]benzoate Openeye Name: methyl 4-[[2-(azepan-1-yl)-2-(3-thienyl)ethyl]carbamoyl]benzoate CAS Name: 4-[[[2-(1-azepanyl)-2-(3-thiophenyl)ethyl]amino]-oxomethyl]benzoic acid methyl ester IUPAC Name: methyl 4-[[2-(azepan-1-yl)-2-thiophen-3-ylethyl]carbamoyl]benzoate Traditional Name: 4-[[2-(azepan-1-yl)-2-(3-thienyl)ethyl]carbamoyl]benzoic acid methyl ester Formula: C21H26N2O3S MolecularWeight: 386.50774

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)C(=O)NCC(C2=CSC=C2)N3CCCCCC3

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)C(=O)NCC(C2=CSC=C2)N3CCCCCC3

InChI

InChI=1S/C21H26N2O3S/c1-26-21(25)17-8-6-16(7-9-17)20(24)22-14-19(18-10-13-27-15-18)23-11-4-2-3-5-12-23/h6-10,13,15,19H,2-5,11-12,14H2,1H3,(H,22,24)