Structural Complex
Chemical ID: A1I9B
IUPAC Name: 1-methyl-1-[(3~{S})-3-naphthalen-1-yloxy-3-thiophen-2-yl-propyl]-3-[(4-sulfamoylphenyl)methyl]thiourea
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: S=C(NCC[C@H](Oc1cccc2ccccc12)c1cccs1)NCc1ccccc1
InChI: InChI=1S/C25H24N2OS2/c29-25(27-18-19-8-2-1-3-9-19)26-16-15-23(24-14-7-17-30-24)28-22-13-6-11-20-10-4-5-12-21(20)22/h1-14,17,23H,15-16,18H2,(H2,26,27,29)/t23-/m0/s1
InChI Key: GJEUXWWRNRNURJ-QHCPKHFHSA-N
Physiochemical Descriptor:
Formula: C26 H27 N3 O3 S3
Molecular weight: 525.706
Hydrogen Bond Acceptor: 5
Hydrogen Bond Donor: 2
Rotatable Bonds: 11
Heavy Atoms: 35
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 1-methyl-1-[(3~{S})-3-naphthalen-1-yloxy-3-thiophen-2-yl-propyl]-3-[(4-sulfamoylphenyl)methyl]thiourea
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C26H27N3O3S3/c1-29(26(33)28-18-19-11-13-21(14-12-19)35(27,30)31)16-15-24(25-10-5-17-34-25)32-23-9-4-7-20-6-2-3-8-22(20)23/h2-14,17,24H,15-16,18H2,1H3,(H,28,33)(H2,27,30,31)/t24-/m0/s1
InChIKey InChI 1.06 DPFWMQCOCUDXJZ-DEOSSOPVSA-N
SMILES_CANONICAL CACTVS 3.385 CN(CC[C@H](Oc1cccc2ccccc12)c3sccc3)C(=S)NCc4ccc(cc4)[S](N)(=O)=O
SMILES CACTVS 3.385 CN(CC[CH](Oc1cccc2ccccc12)c3sccc3)C(=S)NCc4ccc(cc4)[S](N)(=O)=O
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 CN(CC[C@@H](c1cccs1)Oc2cccc3c2cccc3)C(=S)NCc4ccc(cc4)S(=O)(=O)N
SMILES OpenEye OEToolkits 2.0.7 CN(CCC(c1cccs1)Oc2cccc3c2cccc3)C(=S)NCc4ccc(cc4)S(=O)(=O)N
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