4-[4-(4-butan-2-ylphenyl)sulfonylpiperidin-1-yl]-7-methyl-4b,5,6,7,8,8a-hexahydro-[1]benzothiolo[2,3-d]pyrimidine;4-[4-(4-tert-butylphenyl)sulfonylpiperidin-1-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;ethyl 12-(2,3-dihydroindol-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate;ethyl 12-(4-phenylpiperazin-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate;8-(7-methyl-4b,5,6,7,8,8a-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

C112H134N18O10S7 — CID 157130525

About 4-[4-(4-butan-2-ylphenyl)sulfonylpiperidin-1-yl]-7-methyl-4b,5,6,7,8,8a-hexahydro-[1]benzothiolo[2,3-d]pyrimidine;4-[4-(4-tert-butylphenyl)sulfonylpiperidin-1-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;ethyl 12-(2,3-dihydroindol-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate;ethyl 12-(4-phenylpiperazin-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate;8-(7-methyl-4b,5,6,7,8,8a-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

4-[4-(4-butan-2-ylphenyl)sulfonylpiperidin-1-yl]-7-methyl-4b,5,6,7,8,8a-hexahydro-[1]benzothiolo[2,3-d]pyrimidine;4-[4-(4-tert-butylphenyl)sulfonylpiperidin-1-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;ethyl 12-(2,3-dihydroindol-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate;ethyl 12-(4-phenylpiperazin-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate;8-(7-methyl-4b,5,6,7,8,8a-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 157130525) has the molecular formula C112H134N18O10S7 and a molecular weight of 2116.89 g/mol. Its IUPAC name is 4-[4-(4-butan-2-ylphenyl)sulfonylpiperidin-1-yl]-7-methyl-4b,5,6,7,8,8a-hexahydro-[1]benzothiolo[2,3-d]pyrimidine;4-[4-(4-tert-butylphenyl)sulfonylpiperidin-1-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;ethyl 12-(2,3-dihydroindol-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate;ethyl 12-(4-phenylpiperazin-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate;8-(7-methyl-4b,5,6,7,8,8a-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

• Compound Name: 4-[4-(4-butan-2-ylphenyl)sulfonylpiperidin-1-yl]-7-methyl-4b,5,6,7,8,8a-hexahydro-[1]benzothiolo[2,3-d]pyrimidine;4-[4-(4-tert-butylphenyl)sulfonylpiperidin-1-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;ethyl 12-(2,3-dihydroindol-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate;ethyl 12-(4-phenylpiperazin-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate;8-(7-methyl-4b,5,6,7,8,8a-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• PubChem CID: 157130525
• Molecular Formula: C112H134N18O10S7
• Molecular Weight: 2116.89 g/mol
• Exact Mass: 2114.86
• IUPAC Name: 4-[4-(4-butan-2-ylphenyl)sulfonylpiperidin-1-yl]-7-methyl-4b,5,6,7,8,8a-hexahydro-[1]benzothiolo[2,3-d]pyrimidine;4-[4-(4-tert-butylphenyl)sulfonylpiperidin-1-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;ethyl 12-(2,3-dihydroindol-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate;ethyl 12-(4-phenylpiperazin-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate;8-(7-methyl-4b,5,6,7,8,8a-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• SMILES: CC1CCC2c3c(ncnc3N3CCC4(CC3)NC(=O)NC4=O)SC2C1.CC1CCc2c(sc3ncnc(N4CCC(S(=O)(=O)c5ccc(C(C)(C)C)cc5)CC4)c23)C1.CCC(C)c1ccc(S(=O)(=O)C2CCN(c3ncnc4c3C3CCC(C)CC3S4)CC2)cc1.CCOC(=O)C1CCc2sc3ncnc(N4CCN(c5ccccc5)CC4)c3c21.CCOC(=O)C1CCc2sc3ncnc(N4CCc5ccccc54)c3c21
• InChI: InChI=1S/C26H33N3O2S2.C26H35N3O2S2.C22H24N4O2S.C20H19N3O2S.C18H23N5O2S/c1-17-5-10-21-22(15-17)32-25-23(21)24(27-16-28-25)29-13-11-20(12-14-29)33(30,31)19-8-6-18(7-9-19)26(2,3)4;1-4-18(3)19-6-8-20(9-7-19)33(30,31)21-11-13-29(14-12-21)25-24-22-10-5-17(2)15-23(22)32-26(24)28-16-27-25;1-2-28-22(27)16-8-9-17-18(16)19-20(23-14-24-21(19)29-17)26-12-10-25(11-13-26)15-6-4-3-5-7-15;1-2-25-20(24)13-7-8-15-16(13)17-18(21-11-22-19(17)26-15)23-10-9-12-5-3-4-6-14(12)23;1-10-2-3-11-12(8-10)26-15-13(11)14(19-9-20-15)23-6-4-18(5-7-23)16(24)21-17(25)22-18/h6-9,16-17,20H,5,10-15H2,1-4H3;6-9,16-18,21-23H,4-5,10-15H2,1-3H3;3-7,14,16H,2,8-13H2,1H3;3-6,11,13H,2,7-10H2,1H3;9-12H,2-8H2,1H3,(H2,21,22,24,25)
• InChIKey: AJAABGQNPBIQNY-UHFFFAOYSA-N
• XLogP: 20.99
• TPSA: 327.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 31
• Rotatable Bonds: 16
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2116.89
LogP ≤ 5	20.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-butan-2-ylphenyl)sulfonylpiperidin-1-yl]-7-methyl-4b,5,6,7,8,8a-hexahydro-[1]benzothiolo[2,3-d]pyrimidine;4-[4-(4-tert-butylphenyl)sulfonylpiperidin-1-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;ethyl 12-(2,3-dihydroindol-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate;ethyl 12-(4-phenylpiperazin-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate;8-(7-methyl-4b,5,6,7,8,8a-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?

The IUPAC name of 4-[4-(4-butan-2-ylphenyl)sulfonylpiperidin-1-yl]-7-methyl-4b,5,6,7,8,8a-hexahydro-[1]benzothiolo[2,3-d]pyrimidine;4-[4-(4-tert-butylphenyl)sulfonylpiperidin-1-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;ethyl 12-(2,3-dihydroindol-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate;ethyl 12-(4-phenylpiperazin-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate;8-(7-methyl-4b,5,6,7,8,8a-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 157130525) is 4-[4-(4-butan-2-ylphenyl)sulfonylpiperidin-1-yl]-7-methyl-4b,5,6,7,8,8a-hexahydro-[1]benzothiolo[2,3-d]pyrimidine;4-[4-(4-tert-butylphenyl)sulfonylpiperidin-1-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;ethyl 12-(2,3-dihydroindol-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate;ethyl 12-(4-phenylpiperazin-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate;8-(7-methyl-4b,5,6,7,8,8a-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.

What is the SMILES notation for 4-[4-(4-butan-2-ylphenyl)sulfonylpiperidin-1-yl]-7-methyl-4b,5,6,7,8,8a-hexahydro-[1]benzothiolo[2,3-d]pyrimidine;4-[4-(4-tert-butylphenyl)sulfonylpiperidin-1-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;ethyl 12-(2,3-dihydroindol-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate;ethyl 12-(4-phenylpiperazin-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate;8-(7-methyl-4b,5,6,7,8,8a-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?

The canonical SMILES for 4-[4-(4-butan-2-ylphenyl)sulfonylpiperidin-1-yl]-7-methyl-4b,5,6,7,8,8a-hexahydro-[1]benzothiolo[2,3-d]pyrimidine;4-[4-(4-tert-butylphenyl)sulfonylpiperidin-1-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;ethyl 12-(2,3-dihydroindol-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate;ethyl 12-(4-phenylpiperazin-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate;8-(7-methyl-4b,5,6,7,8,8a-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is CC1CCC2c3c(ncnc3N3CCC4(CC3)NC(=O)NC4=O)SC2C1.CC1CCc2c(sc3ncnc(N4CCC(S(=O)(=O)c5ccc(C(C)(C)C)cc5)CC4)c23)C1.CCC(C)c1ccc(S(=O)(=O)C2CCN(c3ncnc4c3C3CCC(C)CC3S4)CC2)cc1.CCOC(=O)C1CCc2sc3ncnc(N4CCN(c5ccccc5)CC4)c3c21.CCOC(=O)C1CCc2sc3ncnc(N4CCc5ccccc54)c3c21.

What is the InChIKey of 4-[4-(4-butan-2-ylphenyl)sulfonylpiperidin-1-yl]-7-methyl-4b,5,6,7,8,8a-hexahydro-[1]benzothiolo[2,3-d]pyrimidine;4-[4-(4-tert-butylphenyl)sulfonylpiperidin-1-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;ethyl 12-(2,3-dihydroindol-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate;ethyl 12-(4-phenylpiperazin-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate;8-(7-methyl-4b,5,6,7,8,8a-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?

The InChIKey is AJAABGQNPBIQNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O2S2.C26H35N3O2S2.C22H24N4O2S.C20H19N3O2S.C18H23N5O2S/c1-17-5-10-21-22(15-17)32-25-23(21)24(27-16-28-25)29-13-11-20(12-14-29)33(30,31)19-8-6-18(7-9-19)26(2,3)4;1-4-18(3)19-6-8-20(9-7-19)33(30,31)21-11-13-29(14-12-21)25-24-22-10-5-17(2)15-23(22)32-26(24)28-16-27-25;1-2-28-22(27)16-8-9-17-18(16)19-20(23-14-24-21(19)29-17)26-12-10-25(11-13-26)15-6-4-3-5-7-15;1-2-25-20(24)13-7-8-15-16(13)17-18(21-11-22-19(17)26-15)23-10-9-12-5-3-4-6-14(12)23;1-10-2-3-11-12(8-10)26-15-13(11)14(19-9-20-15)23-6-4-18(5-7-23)16(24)21-17(25)22-18/h6-9,16-17,20H,5,10-15H2,1-4H3;6-9,16-18,21-23H,4-5,10-15H2,1-3H3;3-7,14,16H,2,8-13H2,1H3;3-6,11,13H,2,7-10H2,1H3;9-12H,2-8H2,1H3,(H2,21,22,24,25).

What are the key properties of 4-[4-(4-butan-2-ylphenyl)sulfonylpiperidin-1-yl]-7-methyl-4b,5,6,7,8,8a-hexahydro-[1]benzothiolo[2,3-d]pyrimidine;4-[4-(4-tert-butylphenyl)sulfonylpiperidin-1-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;ethyl 12-(2,3-dihydroindol-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate;ethyl 12-(4-phenylpiperazin-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate;8-(7-methyl-4b,5,6,7,8,8a-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?

4-[4-(4-butan-2-ylphenyl)sulfonylpiperidin-1-yl]-7-methyl-4b,5,6,7,8,8a-hexahydro-[1]benzothiolo[2,3-d]pyrimidine;4-[4-(4-tert-butylphenyl)sulfonylpiperidin-1-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;ethyl 12-(2,3-dihydroindol-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate;ethyl 12-(4-phenylpiperazin-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate;8-(7-methyl-4b,5,6,7,8,8a-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 2116.89 g/mol, XLogP of 20.99, 16 rotatable bonds, 2 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(4-butan-2-ylphenyl)sulfonylpiperidin-1-yl]-7-methyl-4b,5,6,7,8,8a-hexahydro-[1]benzothiolo[2,3-d]pyrimidine;4-[4-(4-tert-butylphenyl)sulfonylpiperidin-1-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;ethyl 12-(2,3-dihydroindol-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate;ethyl 12-(4-phenylpiperazin-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxylate;8-(7-methyl-4b,5,6,7,8,8a-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 157130525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).