ethyl 4-[2-(5H-pyrimido[5,4-b]indol-4-ylsulfanyl)ethanoylamino]benzoate

Systemtic Name: ethyl 4-[2-(5H-pyrimido[5,4-b]indol-4-ylsulfanyl)ethanoylamino]benzoate Openeye Name: ethyl 4-[[2-(5H-pyrimido[5,4-b]indol-4-ylsulfanyl)acetyl]amino]benzoate CAS Name: 4-[[1-oxo-2-(5H-pyrimido[5,4-b]indol-4-ylthio)ethyl]amino]benzoic acid ethyl ester IUPAC Name: ethyl 4-[[2-(5H-pyrimido[5,4-b]indol-4-ylsulfanyl)acetyl]amino]benzoate Traditional Name: 4-[[2-(5H-pyrimid[5,4-b]indol-4-ylthio)acetyl]amino]benzoic acid ethyl ester Formula: C21H18N4O3S MolecularWeight: 406.45762

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC=C(C=C1)NC(=O)CSC2=NC=NC3=C2NC4=CC=CC=C43

Isomeric SMILES

CCOC(=O)C1=CC=C(C=C1)NC(=O)CSC2=NC=NC3=C2NC4=CC=CC=C43

InChI

InChI=1S/C21H18N4O3S/c1-2-28-21(27)13-7-9-14(10-8-13)24-17(26)11-29-20-19-18(22-12-23-20)15-5-3-4-6-16(15)25-19/h3-10,12,25H,2,11H2,1H3,(H,24,26)