N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[2-[4-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-sulfanylideneethyl]benzenesulfonamide;1-[4-[[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]sulfonylpropan-2-one;N-[4-[2-[4-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-sulfanylideneethyl]sulfonylphenyl]acetamide;1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)phenyl]sulfonylpropan-2-one;N-[4-[2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-sulfanylideneethyl]phenyl]sulfonylacetamide

C113H111N25O17S12 — CID 158455363

About N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[2-[4-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-sulfanylideneethyl]benzenesulfonamide;1-[4-[[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]sulfonylpropan-2-one;N-[4-[2-[4-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-sulfanylideneethyl]sulfonylphenyl]acetamide;1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)phenyl]sulfonylpropan-2-one;N-[4-[2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-sulfanylideneethyl]phenyl]sulfonylacetamide

N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[2-[4-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-sulfanylideneethyl]benzenesulfonamide;1-[4-[[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]sulfonylpropan-2-one;N-[4-[2-[4-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-sulfanylideneethyl]sulfonylphenyl]acetamide;1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)phenyl]sulfonylpropan-2-one;N-[4-[2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-sulfanylideneethyl]phenyl]sulfonylacetamide (PubChem CID 158455363) has the molecular formula C113H111N25O17S12 and a molecular weight of 2476.09 g/mol. Its IUPAC name is N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[2-[4-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-sulfanylideneethyl]benzenesulfonamide;1-[4-[[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]sulfonylpropan-2-one;N-[4-[2-[4-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-sulfanylideneethyl]sulfonylphenyl]acetamide;1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)phenyl]sulfonylpropan-2-one;N-[4-[2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-sulfanylideneethyl]phenyl]sulfonylacetamide.

Molecular Properties

• Compound Name: N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[2-[4-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-sulfanylideneethyl]benzenesulfonamide;1-[4-[[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]sulfonylpropan-2-one;N-[4-[2-[4-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-sulfanylideneethyl]sulfonylphenyl]acetamide;1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)phenyl]sulfonylpropan-2-one;N-[4-[2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-sulfanylideneethyl]phenyl]sulfonylacetamide
• PubChem CID: 158455363
• Molecular Formula: C113H111N25O17S12
• Molecular Weight: 2476.09 g/mol
• Exact Mass: 2473.52
• IUPAC Name: N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[2-[4-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-sulfanylideneethyl]benzenesulfonamide;1-[4-[[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]sulfonylpropan-2-one;N-[4-[2-[4-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-sulfanylideneethyl]sulfonylphenyl]acetamide;1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)phenyl]sulfonylpropan-2-one;N-[4-[2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-sulfanylideneethyl]phenyl]sulfonylacetamide
• SMILES: CC(=O)CS(=O)(=O)c1ccc(Nc2ncnc3[nH]ccc23)cc1.CC(=O)NS(=O)(=O)c1ccc(CC(=S)N2CCN(c3ncnc4[nH]ccc34)CC2)cc1.CCc1nnc(NS(=O)(=O)c2ccc(CC(=S)N3CCN(c4ncnc5scc(-c6ccc(OC)cc6)c45)CC3)cc2)s1.COc1ccc(-c2csc3ncnc(N4CCN(C(=S)CS(=O)(=O)c5ccc(NC(C)=O)cc5)CC4)c23)cc1.COc1ccc(-c2csc3ncnc(Nc4ccc(S(=O)(=O)CC(C)=O)cc4)c23)cc1
• InChI: InChI=1S/C29H29N7O3S4.C27H27N5O4S3.C22H19N3O4S2.C20H22N6O3S2.C15H14N4O3S/c1-3-24-32-33-29(42-24)34-43(37,38)22-10-4-19(5-11-22)16-25(40)35-12-14-36(15-13-35)27-26-23(17-41-28(26)31-18-30-27)20-6-8-21(39-2)9-7-20;1-18(33)30-20-5-9-22(10-6-20)39(34,35)16-24(37)31-11-13-32(14-12-31)26-25-23(15-38-27(25)29-17-28-26)19-3-7-21(36-2)8-4-19;1-14(26)12-31(27,28)18-9-5-16(6-10-18)25-21-20-19(11-30-22(20)24-13-23-21)15-3-7-17(29-2)8-4-15;1-14(27)24-31(28,29)16-4-2-15(3-5-16)12-18(30)25-8-10-26(11-9-25)20-17-6-7-21-19(17)22-13-23-20;1-10(20)8-23(21,22)12-4-2-11(3-5-12)19-15-13-6-7-16-14(13)17-9-18-15/h4-11,17-18H,3,12-16H2,1-2H3,(H,33,34);3-10,15,17H,11-14,16H2,1-2H3,(H,30,33);3-11,13H,12H2,1-2H3,(H,23,24,25);2-7,13H,8-12H2,1H3,(H,24,27)(H,21,22,23);2-7,9H,8H2,1H3,(H2,16,17,18,19)
• InChIKey: HEMQHYJNGFQCNO-UHFFFAOYSA-N
• XLogP: 17.53
• TPSA: 532.52 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 41
• Rotatable Bonds: 33
• Heavy Atoms: 167
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2476.09
LogP ≤ 5	17.53
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[2-[4-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-sulfanylideneethyl]benzenesulfonamide;1-[4-[[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]sulfonylpropan-2-one;N-[4-[2-[4-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-sulfanylideneethyl]sulfonylphenyl]acetamide;1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)phenyl]sulfonylpropan-2-one;N-[4-[2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-sulfanylideneethyl]phenyl]sulfonylacetamide?

The IUPAC name of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[2-[4-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-sulfanylideneethyl]benzenesulfonamide;1-[4-[[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]sulfonylpropan-2-one;N-[4-[2-[4-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-sulfanylideneethyl]sulfonylphenyl]acetamide;1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)phenyl]sulfonylpropan-2-one;N-[4-[2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-sulfanylideneethyl]phenyl]sulfonylacetamide (CID 158455363) is N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[2-[4-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-sulfanylideneethyl]benzenesulfonamide;1-[4-[[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]sulfonylpropan-2-one;N-[4-[2-[4-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-sulfanylideneethyl]sulfonylphenyl]acetamide;1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)phenyl]sulfonylpropan-2-one;N-[4-[2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-sulfanylideneethyl]phenyl]sulfonylacetamide.

What is the SMILES notation for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[2-[4-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-sulfanylideneethyl]benzenesulfonamide;1-[4-[[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]sulfonylpropan-2-one;N-[4-[2-[4-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-sulfanylideneethyl]sulfonylphenyl]acetamide;1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)phenyl]sulfonylpropan-2-one;N-[4-[2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-sulfanylideneethyl]phenyl]sulfonylacetamide?

The canonical SMILES for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[2-[4-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-sulfanylideneethyl]benzenesulfonamide;1-[4-[[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]sulfonylpropan-2-one;N-[4-[2-[4-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-sulfanylideneethyl]sulfonylphenyl]acetamide;1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)phenyl]sulfonylpropan-2-one;N-[4-[2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-sulfanylideneethyl]phenyl]sulfonylacetamide is CC(=O)CS(=O)(=O)c1ccc(Nc2ncnc3[nH]ccc23)cc1.CC(=O)NS(=O)(=O)c1ccc(CC(=S)N2CCN(c3ncnc4[nH]ccc34)CC2)cc1.CCc1nnc(NS(=O)(=O)c2ccc(CC(=S)N3CCN(c4ncnc5scc(-c6ccc(OC)cc6)c45)CC3)cc2)s1.COc1ccc(-c2csc3ncnc(N4CCN(C(=S)CS(=O)(=O)c5ccc(NC(C)=O)cc5)CC4)c23)cc1.COc1ccc(-c2csc3ncnc(Nc4ccc(S(=O)(=O)CC(C)=O)cc4)c23)cc1.

What is the InChIKey of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[2-[4-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-sulfanylideneethyl]benzenesulfonamide;1-[4-[[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]sulfonylpropan-2-one;N-[4-[2-[4-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-sulfanylideneethyl]sulfonylphenyl]acetamide;1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)phenyl]sulfonylpropan-2-one;N-[4-[2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-sulfanylideneethyl]phenyl]sulfonylacetamide?

The InChIKey is HEMQHYJNGFQCNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N7O3S4.C27H27N5O4S3.C22H19N3O4S2.C20H22N6O3S2.C15H14N4O3S/c1-3-24-32-33-29(42-24)34-43(37,38)22-10-4-19(5-11-22)16-25(40)35-12-14-36(15-13-35)27-26-23(17-41-28(26)31-18-30-27)20-6-8-21(39-2)9-7-20;1-18(33)30-20-5-9-22(10-6-20)39(34,35)16-24(37)31-11-13-32(14-12-31)26-25-23(15-38-27(25)29-17-28-26)19-3-7-21(36-2)8-4-19;1-14(26)12-31(27,28)18-9-5-16(6-10-18)25-21-20-19(11-30-22(20)24-13-23-21)15-3-7-17(29-2)8-4-15;1-14(27)24-31(28,29)16-4-2-15(3-5-16)12-18(30)25-8-10-26(11-9-25)20-17-6-7-21-19(17)22-13-23-20;1-10(20)8-23(21,22)12-4-2-11(3-5-12)19-15-13-6-7-16-14(13)17-9-18-15/h4-11,17-18H,3,12-16H2,1-2H3,(H,33,34);3-10,15,17H,11-14,16H2,1-2H3,(H,30,33);3-11,13H,12H2,1-2H3,(H,23,24,25);2-7,13H,8-12H2,1H3,(H,24,27)(H,21,22,23);2-7,9H,8H2,1H3,(H2,16,17,18,19).

What are the key properties of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[2-[4-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-sulfanylideneethyl]benzenesulfonamide;1-[4-[[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]sulfonylpropan-2-one;N-[4-[2-[4-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-sulfanylideneethyl]sulfonylphenyl]acetamide;1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)phenyl]sulfonylpropan-2-one;N-[4-[2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-sulfanylideneethyl]phenyl]sulfonylacetamide?

N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[2-[4-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-sulfanylideneethyl]benzenesulfonamide;1-[4-[[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]sulfonylpropan-2-one;N-[4-[2-[4-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-sulfanylideneethyl]sulfonylphenyl]acetamide;1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)phenyl]sulfonylpropan-2-one;N-[4-[2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-sulfanylideneethyl]phenyl]sulfonylacetamide has a molecular weight of 2476.09 g/mol, XLogP of 17.53, 33 rotatable bonds, 7 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[2-[4-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-sulfanylideneethyl]benzenesulfonamide;1-[4-[[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]sulfonylpropan-2-one;N-[4-[2-[4-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-sulfanylideneethyl]sulfonylphenyl]acetamide;1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)phenyl]sulfonylpropan-2-one;N-[4-[2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-sulfanylideneethyl]phenyl]sulfonylacetamide is sourced from PubChem (CID 158455363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).