Structural Complex
Chemical ID: QGU
IUPAC Name: [6-fluoranyl-1-[4-(morpholin-4-ylmethyl)phenyl]-5,5-bis(oxidanylidene)-4H-thiochromeno[4,3-c]pyrazol-3-yl]-morpholin-4-yl-methanone
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(c1nn(-c2ccc(CN3CCOCC3)cc2)c2c1CS(=O)(=O)c1ccccc1-2)N1CCOCC1
InChI: InChI=1S/C26H28N4O5S/c31-26(29-11-15-35-16-12-29)24-22-18-36(32,33)23-4-2-1-3-21(23)25(22)30(27-24)20-7-5-19(6-8-20)17-28-9-13-34-14-10-28/h1-8H,9-18H2
InChI Key: NFVBVBZCCSWOGV-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C26 H27 F N4 O5 S
Molecular weight: 526.580
Hydrogen Bond Acceptor: 8
Hydrogen Bond Donor: 0
Rotatable Bonds: 4
Heavy Atoms: 37
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 [6-fluoranyl-1-[4-(morpholin-4-ylmethyl)phenyl]-5,5-bis(oxidanylidene)-4~{H}-thiochromeno[4,3-c]pyrazol-3-yl]-morpholin-4-yl-methanone
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C26H27FN4O5S/c27-22-3-1-2-20-24-21(17-37(33,34)25(20)22)23(26(32)30-10-14-36-15-11-30)28-31(24)19-6-4-18(5-7-19)16-29-8-12-35-13-9-29/h1-7H,8-17H2
InChIKey InChI 1.06 NFHSJYKXENYICE-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.385 Fc1cccc2c3n(nc(C(=O)N4CCOCC4)c3C[S](=O)(=O)c12)c5ccc(CN6CCOCC6)cc5
SMILES CACTVS 3.385 Fc1cccc2c3n(nc(C(=O)N4CCOCC4)c3C[S](=O)(=O)c12)c5ccc(CN6CCOCC6)cc5
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 c1cc-2c(c(c1)F)S(=O)(=O)Cc3c2n(nc3C(=O)N4CCOCC4)c5ccc(cc5)CN6CCOCC6
SMILES OpenEye OEToolkits 2.0.7 c1cc-2c(c(c1)F)S(=O)(=O)Cc3c2n(nc3C(=O)N4CCOCC4)c5ccc(cc5)CN6CCOCC6
Chemical Database Mapping
Database Reference ID
DrugBank DB18088
PubChem 66580799
ZINC ZINC000112941647
SureChEMBL SCHEMBL12849
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