L8L
Summary
Name: | ~{N}-[1,1-bis(oxidanylidene)thian-4-yl]-7-[3-methyl-1-(piperidin-4-ylmethyl)indol-5-yl]-4-oxidanylidene-5-propyl-thieno[3,2-c]pyridine-2-carboxamide |
Formula: | C31 H38 N4 O4 S2 |
Formal charge: | 0 |
Formula weight: | 594.788 Da |
Component type: | non-polymer |
Chemical Identifiers
Program | Version | Name |
OpenEye OEToolkits | 2.0.7 | ~{N}-[1,1-bis(oxidanylidene)thian-4-yl]-7-[3-methyl-1-(piperidin-4-ylmethyl)indol-5-yl]-4-oxidanylidene-5-propyl-thieno[3,2-c]pyridine-2-carboxamide |
Chemical Descriptors
Type | Program | Version | Descriptor |
InChI | InChI | 1.06 | InChI=1S/C31H38N4O4S2/c1-3-12-34-19-26(22-4-5-27-24(15-22)20(2)17-35(27)18-21-6-10-32-11-7-21)29-25(31(34)37)16-28(40-29)30(36)33-23-8-13-41(38,39)14-9-23/h4-5,15-17,19,21,23,32H,3,6-14,18H2,1-2H3,(H,33,36) |
InChIKey | InChI | 1.06 | VJSZEIHADFWXCN-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CCCN1C=C(c2ccc3n(CC4CCNCC4)cc(C)c3c2)c5sc(cc5C1=O)C(=O)NC6CC[S](=O)(=O)CC6 |
SMILES | CACTVS | 3.385 | CCCN1C=C(c2ccc3n(CC4CCNCC4)cc(C)c3c2)c5sc(cc5C1=O)C(=O)NC6CC[S](=O)(=O)CC6 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCCN1C=C(c2c(cc(s2)C(=O)NC3CCS(=O)(=O)CC3)C1=O)c4ccc5c(c4)c(cn5CC6CCNCC6)C |
SMILES | OpenEye OEToolkits | 2.0.7 | CCCN1C=C(c2c(cc(s2)C(=O)NC3CCS(=O)(=O)CC3)C1=O)c4ccc5c(c4)c(cn5CC6CCNCC6)C |