4-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;4-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-[(4-sulfamoylphenyl)methyl]piperidine-4-carboxamide;1-(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperidine-4-carboxamide

C103H129N21O9S8 — CID 159348303

About 4-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;4-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-[(4-sulfamoylphenyl)methyl]piperidine-4-carboxamide;1-(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperidine-4-carboxamide

4-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;4-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-[(4-sulfamoylphenyl)methyl]piperidine-4-carboxamide;1-(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperidine-4-carboxamide (PubChem CID 159348303) has the molecular formula C103H129N21O9S8 and a molecular weight of 2061.84 g/mol. Its IUPAC name is 4-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;4-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-[(4-sulfamoylphenyl)methyl]piperidine-4-carboxamide;1-(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 4-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;4-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-[(4-sulfamoylphenyl)methyl]piperidine-4-carboxamide;1-(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperidine-4-carboxamide
• PubChem CID: 159348303
• Molecular Formula: C103H129N21O9S8
• Molecular Weight: 2061.84 g/mol
• Exact Mass: 2059.80
• IUPAC Name: 4-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;4-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-[(4-sulfamoylphenyl)methyl]piperidine-4-carboxamide;1-(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperidine-4-carboxamide
• SMILES: CC1CCc2c(sc3ncnc(N4CCC(C(N)=O)CC4)c23)C1.CC1CCc2c(sc3ncnc(N4CCN(S(=O)(=O)c5ccc(C(C)(C)C)cc5)CC4)c23)C1.CCC(C)c1ccc(S(=O)(=O)N2CCN(c3ncnc4sc5c(c34)CCC(C)C5)CC2)cc1.Cc1sc2ncnc(N3CCC(C(=O)NCc4ccc(S(N)(=O)=O)cc4)CC3)c2c1C.NC(=O)C1CCN(c2ncnc3sc4c(c23)CCC4)CC1
• InChI: InChI=1S/2C25H32N4O2S2.C21H25N5O3S2.C17H22N4OS.C15H18N4OS/c1-17-5-10-20-21(15-17)32-24-22(20)23(26-16-27-24)28-11-13-29(14-12-28)33(30,31)19-8-6-18(7-9-19)25(2,3)4;1-4-18(3)19-6-8-20(9-7-19)33(30,31)29-13-11-28(12-14-29)24-23-21-10-5-17(2)15-22(21)32-25(23)27-16-26-24;1-13-14(2)30-21-18(13)19(24-12-25-21)26-9-7-16(8-10-26)20(27)23-11-15-3-5-17(6-4-15)31(22,28)29;1-10-2-3-12-13(8-10)23-17-14(12)16(19-9-20-17)21-6-4-11(5-7-21)15(18)22;16-13(20)9-4-6-19(7-5-9)14-12-10-2-1-3-11(10)21-15(12)18-8-17-14/h6-9,16-17H,5,10-15H2,1-4H3;6-9,16-18H,4-5,10-15H2,1-3H3;3-6,12,16H,7-11H2,1-2H3,(H,23,27)(H2,22,28,29);9-11H,2-8H2,1H3,(H2,18,22);8-9H,1-7H2,(H2,16,20)
• InChIKey: LGZVCVMGUWHHJP-UHFFFAOYSA-N
• XLogP: 16.35
• TPSA: 395.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 29
• Rotatable Bonds: 17
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2061.84
LogP ≤ 5	16.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	29

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;4-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-[(4-sulfamoylphenyl)methyl]piperidine-4-carboxamide;1-(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperidine-4-carboxamide?

The IUPAC name of 4-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;4-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-[(4-sulfamoylphenyl)methyl]piperidine-4-carboxamide;1-(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperidine-4-carboxamide (CID 159348303) is 4-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;4-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-[(4-sulfamoylphenyl)methyl]piperidine-4-carboxamide;1-(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperidine-4-carboxamide.

What is the SMILES notation for 4-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;4-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-[(4-sulfamoylphenyl)methyl]piperidine-4-carboxamide;1-(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperidine-4-carboxamide?

The canonical SMILES for 4-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;4-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-[(4-sulfamoylphenyl)methyl]piperidine-4-carboxamide;1-(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperidine-4-carboxamide is CC1CCc2c(sc3ncnc(N4CCC(C(N)=O)CC4)c23)C1.CC1CCc2c(sc3ncnc(N4CCN(S(=O)(=O)c5ccc(C(C)(C)C)cc5)CC4)c23)C1.CCC(C)c1ccc(S(=O)(=O)N2CCN(c3ncnc4sc5c(c34)CCC(C)C5)CC2)cc1.Cc1sc2ncnc(N3CCC(C(=O)NCc4ccc(S(N)(=O)=O)cc4)CC3)c2c1C.NC(=O)C1CCN(c2ncnc3sc4c(c23)CCC4)CC1.

What is the InChIKey of 4-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;4-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-[(4-sulfamoylphenyl)methyl]piperidine-4-carboxamide;1-(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperidine-4-carboxamide?

The InChIKey is LGZVCVMGUWHHJP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H32N4O2S2.C21H25N5O3S2.C17H22N4OS.C15H18N4OS/c1-17-5-10-20-21(15-17)32-24-22(20)23(26-16-27-24)28-11-13-29(14-12-28)33(30,31)19-8-6-18(7-9-19)25(2,3)4;1-4-18(3)19-6-8-20(9-7-19)33(30,31)29-13-11-28(12-14-29)24-23-21-10-5-17(2)15-22(21)32-25(23)27-16-26-24;1-13-14(2)30-21-18(13)19(24-12-25-21)26-9-7-16(8-10-26)20(27)23-11-15-3-5-17(6-4-15)31(22,28)29;1-10-2-3-12-13(8-10)23-17-14(12)16(19-9-20-17)21-6-4-11(5-7-21)15(18)22;16-13(20)9-4-6-19(7-5-9)14-12-10-2-1-3-11(10)21-15(12)18-8-17-14/h6-9,16-17H,5,10-15H2,1-4H3;6-9,16-18H,4-5,10-15H2,1-3H3;3-6,12,16H,7-11H2,1-2H3,(H,23,27)(H2,22,28,29);9-11H,2-8H2,1H3,(H2,18,22);8-9H,1-7H2,(H2,16,20).

What are the key properties of 4-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;4-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-[(4-sulfamoylphenyl)methyl]piperidine-4-carboxamide;1-(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperidine-4-carboxamide?

4-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;4-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-[(4-sulfamoylphenyl)methyl]piperidine-4-carboxamide;1-(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperidine-4-carboxamide has a molecular weight of 2061.84 g/mol, XLogP of 16.35, 17 rotatable bonds, 4 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;4-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-[(4-sulfamoylphenyl)methyl]piperidine-4-carboxamide;1-(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperidine-4-carboxamide is sourced from PubChem (CID 159348303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).