Structural Complex
Chemical ID: A1C4S
IUPAC Name: N-{6-[(3R)-2,6-dioxopiperidin-3-yl]naphthalen-1-yl}-N'-{2-[6-(trifluoromethyl)-1-benzothiophen-2-yl]propan-2-yl}urea
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C1CC[C@H](c2ccc3c(NC(=O)NCc4cc5ccccc5s4)cccc3c2)C(=O)N1
InChI: InChI=1S/C25H21N3O3S/c29-23-11-10-20(24(30)28-23)16-8-9-19-15(12-16)5-3-6-21(19)27-25(31)26-14-18-13-17-4-1-2-7-22(17)32-18/h1-9,12-13,20H,10-11,14H2,(H2,26,27,31)(H,28,29,30)/t20-/m1/s1
InChI Key: UUPHUYJOSDUMEY-HXUWFJFHSA-N
Physiochemical Descriptor:
Formula: C28 H24 F3 N3 O3 S
Molecular weight: 539.569
Hydrogen Bond Acceptor: 4
Hydrogen Bond Donor: 3
Rotatable Bonds: 6
Heavy Atoms: 38
Systematic name
Program Version Descriptor
ACDLabs 14.52 N-{6-[(3R)-2,6-dioxopiperidin-3-yl]naphthalen-1-yl}-N'-{2-[6-(trifluoromethyl)-1-benzothiophen-2-yl]propan-2-yl}urea
OpenEye OEToolkits 3.1.0.0 1-[6-[(3~{R})-2,6-bis(oxidanylidene)piperidin-3-yl]naphthalen-1-yl]-3-[2-[6-(trifluoromethyl)-1-benzothiophen-2-yl]propan-2-yl]urea
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 O=C1NC(=O)CCC1c1ccc2c(c1)cccc2NC(=O)NC(C)(C)c1cc2ccc(cc2s1)C(F)(F)F
InChI InChI 1.06 InChI=1S/C28H24F3N3O3S/c1-27(2,23-13-17-6-8-18(28(29,30)31)14-22(17)38-23)34-26(37)32-21-5-3-4-15-12-16(7-9-19(15)21)20-10-11-24(35)33-25(20)36/h3-9,12-14,20H,10-11H2,1-2H3,(H2,32,34,37)(H,33,35,36)/t20-/m1/s1
InChIKey InChI 1.06 ZULFEJXMTVXZMW-HXUWFJFHSA-N
SMILES_CANONICAL CACTVS 3.385 CC(C)(NC(=O)Nc1cccc2cc(ccc12)[C@H]3CCC(=O)NC3=O)c4sc5cc(ccc5c4)C(F)(F)F
SMILES CACTVS 3.385 CC(C)(NC(=O)Nc1cccc2cc(ccc12)[CH]3CCC(=O)NC3=O)c4sc5cc(ccc5c4)C(F)(F)F
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 CC(C)(c1cc2ccc(cc2s1)C(F)(F)F)NC(=O)Nc3cccc4c3ccc(c4)[C@H]5CCC(=O)NC5=O
SMILES OpenEye OEToolkits 3.1.0.0 CC(C)(c1cc2ccc(cc2s1)C(F)(F)F)NC(=O)Nc3cccc4c3ccc(c4)C5CCC(=O)NC5=O
Feedback Form
Name
Email
Institute
Feedback