Structural Complex
Chemical ID: A1I9C
IUPAC Name: [4-[(4-sulfamoylphenyl)carbamothioylamino]phenyl] ~{N}-methyl-~{N}-[(3~{S})-3-naphthalen-1-yloxy-3-thiophen-2-yl-propyl]carbamate
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(NCC[C@H](Oc1cccc2ccccc12)c1cccs1)Oc1ccc(NC(=S)Nc2ccccc2)cc1
InChI: InChI=1S/C31H27N3O3S2/c35-31(36-25-17-15-24(16-18-25)34-30(38)33-23-10-2-1-3-11-23)32-20-19-28(29-14-7-21-39-29)37-27-13-6-9-22-8-4-5-12-26(22)27/h1-18,21,28H,19-20H2,(H,32,35)(H2,33,34,38)/t28-/m0/s1
InChI Key: FOEUZKKRFWCCGU-NDEPHWFRSA-N
Physiochemical Descriptor:
Formula: C32 H30 N4 O5 S3
Molecular weight: 646.799
Hydrogen Bond Acceptor: 7
Hydrogen Bond Donor: 3
Rotatable Bonds: 12
Heavy Atoms: 44
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 [4-[(4-sulfamoylphenyl)carbamothioylamino]phenyl] ~{N}-methyl-~{N}-[(3~{S})-3-naphthalen-1-yloxy-3-thiophen-2-yl-propyl]carbamate
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C32H30N4O5S3/c1-36(20-19-29(30-10-5-21-43-30)41-28-9-4-7-22-6-2-3-8-27(22)28)32(37)40-25-15-11-23(12-16-25)34-31(42)35-24-13-17-26(18-14-24)44(33,38)39/h2-18,21,29H,19-20H2,1H3,(H2,33,38,39)(H2,34,35,42)/t29-/m0/s1
InChIKey InChI 1.06 YEPVTDPNJSKFQI-LJAQVGFWSA-N
SMILES_CANONICAL CACTVS 3.385 CN(CC[C@H](Oc1cccc2ccccc12)c3sccc3)C(=O)Oc4ccc(NC(=S)Nc5ccc(cc5)[S](N)(=O)=O)cc4
SMILES CACTVS 3.385 CN(CC[CH](Oc1cccc2ccccc12)c3sccc3)C(=O)Oc4ccc(NC(=S)Nc5ccc(cc5)[S](N)(=O)=O)cc4
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 CN(CC[C@@H](c1cccs1)Oc2cccc3c2cccc3)C(=O)Oc4ccc(cc4)NC(=S)Nc5ccc(cc5)S(=O)(=O)N
SMILES OpenEye OEToolkits 2.0.7 CN(CCC(c1cccs1)Oc2cccc3c2cccc3)C(=O)Oc4ccc(cc4)NC(=S)Nc5ccc(cc5)S(=O)(=O)N
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