N-(1,3-benzodioxol-5-yl)-2-[4-(phenethylamino)quinazolin-2-yl]sulfanyl-butanamide

Systemtic Name: N-(1,3-benzodioxol-5-yl)-2-[4-(phenethylamino)quinazolin-2-yl]sulfanyl-butanamide Openeye Name: N-(1,3-benzodioxol-5-yl)-2-[4-(phenethylamino)quinazolin-2-yl]sulfanyl-butanamide CAS Name: N-(1,3-benzodioxol-5-yl)-2-[[4-(phenethylamino)-2-quinazolinyl]thio]butanamide IUPAC Name: N-(1,3-benzodioxol-5-yl)-2-[4-(phenethylamino)quinazolin-2-yl]sulfanylbutanamide Traditional Name: N-(1,3-benzodioxol-5-yl)-2-[[4-(phenethylamino)quinazolin-2-yl]thio]butyramide Formula: C27H26N4O3S MolecularWeight: 486.58534

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C(=O)NC1=CC2=C(C=C1)OCO2)SC3=NC4=CC=CC=C4C(=N3)NCCC5=CC=CC=C5

Isomeric SMILES

CCC(C(=O)NC1=CC2=C(C=C1)OCO2)SC3=NC4=CC=CC=C4C(=N3)NCCC5=CC=CC=C5

InChI

InChI=1S/C27H26N4O3S/c1-2-24(26(32)29-19-12-13-22-23(16-19)34-17-33-22)35-27-30-21-11-7-6-10-20(21)25(31-27)28-15-14-18-8-4-3-5-9-18/h3-13,16,24H,2,14-15,17H2,1H3,(H,29,32)(H,28,30,31)