Structural Complex
Chemical ID: A1JS2
IUPAC Name: [7-fluoranyl-1-[(3~{R})-1-(2-morpholin-4-ylethyl)piperidin-3-yl]-5,5-bis(oxidanylidene)-4~{H}-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([C@@H]2CCCN(CCN3CCOCC3)C2)c2c1CS(=O)(=O)c1ccccc1-2)N1CCOCC1
InChI: InChI=1S/C26H35N5O5S/c32-26(30-12-16-36-17-13-30)24-22-19-37(33,34)23-6-2-1-5-21(23)25(22)31(27-24)20-4-3-7-29(18-20)9-8-28-10-14-35-15-11-28/h1-2,5-6,20H,3-4,7-19H2/t20-/m1/s1
InChI Key: CQOAMUDQCWRECW-HXUWFJFHSA-N
Physiochemical Descriptor:
Formula: C26 H34 F N5 O5 S
Molecular weight: 547.642
Hydrogen Bond Acceptor: 9
Hydrogen Bond Donor: 0
Rotatable Bonds: 5
Heavy Atoms: 38
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 [7-fluoranyl-1-[(3~{R})-1-(2-morpholin-4-ylethyl)piperidin-3-yl]-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/C26H34FN5O5S/c27-19-3-4-21-23(16-19)38(34,35)18-22-24(26(33)31-10-14-37-15-11-31)28-32(25(21)22)20-2-1-5-30(17-20)7-6-29-8-12-36-13-9-29/h3-4,16,20H,1-2,5-15,17-18H2/t20-/m1/s1
InChIKey InChI 1.06 AVPAAQMVQVGYGP-HXUWFJFHSA-N
SMILES_CANONICAL CACTVS 3.385 Fc1ccc2c(c1)[S](=O)(=O)Cc3c(nn([C@@H]4CCCN(CCN5CCOCC5)C4)c23)C(=O)N6CCOCC6
SMILES CACTVS 3.385 Fc1ccc2c(c1)[S](=O)(=O)Cc3c(nn([CH]4CCCN(CCN5CCOCC5)C4)c23)C(=O)N6CCOCC6
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 c1cc-2c(cc1F)S(=O)(=O)Cc3c2n(nc3C(=O)N4CCOCC4)[C@@H]5CCCN(C5)CCN6CCOCC6
SMILES OpenEye OEToolkits 2.0.7 c1cc-2c(cc1F)S(=O)(=O)Cc3c2n(nc3C(=O)N4CCOCC4)C5CCCN(C5)CCN6CCOCC6
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