ethene;N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-isothiocyanatobenzenesulfonamide;N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[2-[4-(5-methyl-6,7-dihydropyrrolo[2,3-d]pyrimidin-6-id-4-yl)piperazin-1-yl]-2-sulfanylideneethyl]benzenesulfonamide;N-(4-isothiocyanatophenyl)sulfonylacetamide;N-[4-[2-[4-(5-methyl-6,7-dihydropyrrolo[2,3-d]pyrimidin-6-id-4-yl)piperazin-1-yl]-2-sulfanylideneethyl]phenyl]sulfonylacetamide;bis(yttrium)

C66H70N20O10S10Y2-2 — CID 160767519

About ethene;N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-isothiocyanatobenzenesulfonamide;N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[2-[4-(5-methyl-6,7-dihydropyrrolo[2,3-d]pyrimidin-6-id-4-yl)piperazin-1-yl]-2-sulfanylideneethyl]benzenesulfonamide;N-(4-isothiocyanatophenyl)sulfonylacetamide;N-[4-[2-[4-(5-methyl-6,7-dihydropyrrolo[2,3-d]pyrimidin-6-id-4-yl)piperazin-1-yl]-2-sulfanylideneethyl]phenyl]sulfonylacetamide;bis(yttrium)

ethene;N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-isothiocyanatobenzenesulfonamide;N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[2-[4-(5-methyl-6,7-dihydropyrrolo[2,3-d]pyrimidin-6-id-4-yl)piperazin-1-yl]-2-sulfanylideneethyl]benzenesulfonamide;N-(4-isothiocyanatophenyl)sulfonylacetamide;N-[4-[2-[4-(5-methyl-6,7-dihydropyrrolo[2,3-d]pyrimidin-6-id-4-yl)piperazin-1-yl]-2-sulfanylideneethyl]phenyl]sulfonylacetamide;bis(yttrium) (PubChem CID 160767519) has the molecular formula C66H70N20O10S10Y2-2 and a molecular weight of 1801.90 g/mol. Its IUPAC name is ethene;N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-isothiocyanatobenzenesulfonamide;N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[2-[4-(5-methyl-6,7-dihydropyrrolo[2,3-d]pyrimidin-6-id-4-yl)piperazin-1-yl]-2-sulfanylideneethyl]benzenesulfonamide;N-(4-isothiocyanatophenyl)sulfonylacetamide;N-[4-[2-[4-(5-methyl-6,7-dihydropyrrolo[2,3-d]pyrimidin-6-id-4-yl)piperazin-1-yl]-2-sulfanylideneethyl]phenyl]sulfonylacetamide;bis(yttrium).

Molecular Properties

• Compound Name: ethene;N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-isothiocyanatobenzenesulfonamide;N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[2-[4-(5-methyl-6,7-dihydropyrrolo[2,3-d]pyrimidin-6-id-4-yl)piperazin-1-yl]-2-sulfanylideneethyl]benzenesulfonamide;N-(4-isothiocyanatophenyl)sulfonylacetamide;N-[4-[2-[4-(5-methyl-6,7-dihydropyrrolo[2,3-d]pyrimidin-6-id-4-yl)piperazin-1-yl]-2-sulfanylideneethyl]phenyl]sulfonylacetamide;bis(yttrium)
• PubChem CID: 160767519
• Molecular Formula: C66H70N20O10S10Y2-2
• Molecular Weight: 1801.90 g/mol
• Exact Mass: 1800.09
• IUPAC Name: ethene;N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-isothiocyanatobenzenesulfonamide;N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[2-[4-(5-methyl-6,7-dihydropyrrolo[2,3-d]pyrimidin-6-id-4-yl)piperazin-1-yl]-2-sulfanylideneethyl]benzenesulfonamide;N-(4-isothiocyanatophenyl)sulfonylacetamide;N-[4-[2-[4-(5-methyl-6,7-dihydropyrrolo[2,3-d]pyrimidin-6-id-4-yl)piperazin-1-yl]-2-sulfanylideneethyl]phenyl]sulfonylacetamide;bis(yttrium)
• SMILES: C=C.CC(=O)NS(=O)(=O)c1ccc(CC(=S)N2CCN(c3ncnc4[nH][c-]c(C)c34)CC2)cc1.CC(=O)NS(=O)(=O)c1ccc(N=C=S)cc1.CCc1nnc(NS(=O)(=O)c2ccc(CC(=S)N3CCN(c4ncnc5[nH][c-]c(C)c45)CC3)cc2)s1.CCc1nnc(NS(=O)(=O)c2ccc(N=C=S)cc2)s1.[Y].[Y]
• InChI: InChI=1S/C23H25N8O2S3.C21H23N6O3S2.C11H10N4O2S3.C9H8N2O3S2.C2H4.2Y/c1-3-18-27-28-23(35-18)29-36(32,33)17-6-4-16(5-7-17)12-19(34)30-8-10-31(11-9-30)22-20-15(2)13-24-21(20)25-14-26-22;1-14-12-22-20-19(14)21(24-13-23-20)27-9-7-26(8-10-27)18(31)11-16-3-5-17(6-4-16)32(29,30)25-15(2)28;1-2-10-13-14-11(19-10)15-20(16,17)9-5-3-8(4-6-9)12-7-18;1-7(12)11-16(13,14)9-4-2-8(3-5-9)10-6-15;1-2;;/h4-7,14H,3,8-12H2,1-2H3,(H,28,29)(H,24,25,26);3-6,13H,7-11H2,1-2H3,(H,25,28)(H,22,23,24);3-6H,2H2,1H3,(H,14,15);2-5H,1H3,(H,11,12);1-2H2;;/q2*-1
• InChIKey: NGTHONYHODGHJL-UHFFFAOYSA-N
• XLogP: 9.24
• TPSA: 391.20 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 28
• Rotatable Bonds: 20
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1801.90
LogP ≤ 5	9.24
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethene;N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-isothiocyanatobenzenesulfonamide;N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[2-[4-(5-methyl-6,7-dihydropyrrolo[2,3-d]pyrimidin-6-id-4-yl)piperazin-1-yl]-2-sulfanylideneethyl]benzenesulfonamide;N-(4-isothiocyanatophenyl)sulfonylacetamide;N-[4-[2-[4-(5-methyl-6,7-dihydropyrrolo[2,3-d]pyrimidin-6-id-4-yl)piperazin-1-yl]-2-sulfanylideneethyl]phenyl]sulfonylacetamide;bis(yttrium)?

The IUPAC name of ethene;N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-isothiocyanatobenzenesulfonamide;N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[2-[4-(5-methyl-6,7-dihydropyrrolo[2,3-d]pyrimidin-6-id-4-yl)piperazin-1-yl]-2-sulfanylideneethyl]benzenesulfonamide;N-(4-isothiocyanatophenyl)sulfonylacetamide;N-[4-[2-[4-(5-methyl-6,7-dihydropyrrolo[2,3-d]pyrimidin-6-id-4-yl)piperazin-1-yl]-2-sulfanylideneethyl]phenyl]sulfonylacetamide;bis(yttrium) (CID 160767519) is ethene;N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-isothiocyanatobenzenesulfonamide;N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[2-[4-(5-methyl-6,7-dihydropyrrolo[2,3-d]pyrimidin-6-id-4-yl)piperazin-1-yl]-2-sulfanylideneethyl]benzenesulfonamide;N-(4-isothiocyanatophenyl)sulfonylacetamide;N-[4-[2-[4-(5-methyl-6,7-dihydropyrrolo[2,3-d]pyrimidin-6-id-4-yl)piperazin-1-yl]-2-sulfanylideneethyl]phenyl]sulfonylacetamide;bis(yttrium).

What is the SMILES notation for ethene;N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-isothiocyanatobenzenesulfonamide;N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[2-[4-(5-methyl-6,7-dihydropyrrolo[2,3-d]pyrimidin-6-id-4-yl)piperazin-1-yl]-2-sulfanylideneethyl]benzenesulfonamide;N-(4-isothiocyanatophenyl)sulfonylacetamide;N-[4-[2-[4-(5-methyl-6,7-dihydropyrrolo[2,3-d]pyrimidin-6-id-4-yl)piperazin-1-yl]-2-sulfanylideneethyl]phenyl]sulfonylacetamide;bis(yttrium)?

The canonical SMILES for ethene;N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-isothiocyanatobenzenesulfonamide;N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[2-[4-(5-methyl-6,7-dihydropyrrolo[2,3-d]pyrimidin-6-id-4-yl)piperazin-1-yl]-2-sulfanylideneethyl]benzenesulfonamide;N-(4-isothiocyanatophenyl)sulfonylacetamide;N-[4-[2-[4-(5-methyl-6,7-dihydropyrrolo[2,3-d]pyrimidin-6-id-4-yl)piperazin-1-yl]-2-sulfanylideneethyl]phenyl]sulfonylacetamide;bis(yttrium) is C=C.CC(=O)NS(=O)(=O)c1ccc(CC(=S)N2CCN(c3ncnc4[nH][c-]c(C)c34)CC2)cc1.CC(=O)NS(=O)(=O)c1ccc(N=C=S)cc1.CCc1nnc(NS(=O)(=O)c2ccc(CC(=S)N3CCN(c4ncnc5[nH][c-]c(C)c45)CC3)cc2)s1.CCc1nnc(NS(=O)(=O)c2ccc(N=C=S)cc2)s1.[Y].[Y].

What is the InChIKey of ethene;N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-isothiocyanatobenzenesulfonamide;N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[2-[4-(5-methyl-6,7-dihydropyrrolo[2,3-d]pyrimidin-6-id-4-yl)piperazin-1-yl]-2-sulfanylideneethyl]benzenesulfonamide;N-(4-isothiocyanatophenyl)sulfonylacetamide;N-[4-[2-[4-(5-methyl-6,7-dihydropyrrolo[2,3-d]pyrimidin-6-id-4-yl)piperazin-1-yl]-2-sulfanylideneethyl]phenyl]sulfonylacetamide;bis(yttrium)?

The InChIKey is NGTHONYHODGHJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N8O2S3.C21H23N6O3S2.C11H10N4O2S3.C9H8N2O3S2.C2H4.2Y/c1-3-18-27-28-23(35-18)29-36(32,33)17-6-4-16(5-7-17)12-19(34)30-8-10-31(11-9-30)22-20-15(2)13-24-21(20)25-14-26-22;1-14-12-22-20-19(14)21(24-13-23-20)27-9-7-26(8-10-27)18(31)11-16-3-5-17(6-4-16)32(29,30)25-15(2)28;1-2-10-13-14-11(19-10)15-20(16,17)9-5-3-8(4-6-9)12-7-18;1-7(12)11-16(13,14)9-4-2-8(3-5-9)10-6-15;1-2;;/h4-7,14H,3,8-12H2,1-2H3,(H,28,29)(H,24,25,26);3-6,13H,7-11H2,1-2H3,(H,25,28)(H,22,23,24);3-6H,2H2,1H3,(H,14,15);2-5H,1H3,(H,11,12);1-2H2;;/q2*-1;;;;;.

What are the key properties of ethene;N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-isothiocyanatobenzenesulfonamide;N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[2-[4-(5-methyl-6,7-dihydropyrrolo[2,3-d]pyrimidin-6-id-4-yl)piperazin-1-yl]-2-sulfanylideneethyl]benzenesulfonamide;N-(4-isothiocyanatophenyl)sulfonylacetamide;N-[4-[2-[4-(5-methyl-6,7-dihydropyrrolo[2,3-d]pyrimidin-6-id-4-yl)piperazin-1-yl]-2-sulfanylideneethyl]phenyl]sulfonylacetamide;bis(yttrium)?

ethene;N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-isothiocyanatobenzenesulfonamide;N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[2-[4-(5-methyl-6,7-dihydropyrrolo[2,3-d]pyrimidin-6-id-4-yl)piperazin-1-yl]-2-sulfanylideneethyl]benzenesulfonamide;N-(4-isothiocyanatophenyl)sulfonylacetamide;N-[4-[2-[4-(5-methyl-6,7-dihydropyrrolo[2,3-d]pyrimidin-6-id-4-yl)piperazin-1-yl]-2-sulfanylideneethyl]phenyl]sulfonylacetamide;bis(yttrium) has a molecular weight of 1801.90 g/mol, XLogP of 9.24, 20 rotatable bonds, 6 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for ethene;N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-isothiocyanatobenzenesulfonamide;N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[2-[4-(5-methyl-6,7-dihydropyrrolo[2,3-d]pyrimidin-6-id-4-yl)piperazin-1-yl]-2-sulfanylideneethyl]benzenesulfonamide;N-(4-isothiocyanatophenyl)sulfonylacetamide;N-[4-[2-[4-(5-methyl-6,7-dihydropyrrolo[2,3-d]pyrimidin-6-id-4-yl)piperazin-1-yl]-2-sulfanylideneethyl]phenyl]sulfonylacetamide;bis(yttrium) is sourced from PubChem (CID 160767519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).