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;3-[(6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]cyclohexan-1-ol;1-(6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;8-(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

C102H130N20O8S7 — CID 161348959

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;3-[(6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]cyclohexan-1-ol;1-(6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;8-(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

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;3-[(6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]cyclohexan-1-ol;1-(6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;8-(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 161348959) has the molecular formula C102H130N20O8S7 and a molecular weight of 1988.76 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;3-[(6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]cyclohexan-1-ol;1-(6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;8-(7-methyl-5,6,7,8-tetrahydro-[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)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;3-[(6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]cyclohexan-1-ol;1-(6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;8-(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• PubChem CID: 161348959
• Molecular Formula: C102H130N20O8S7
• Molecular Weight: 1988.76 g/mol
• Exact Mass: 1986.84
• 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;3-[(6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]cyclohexan-1-ol;1-(6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;8-(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• SMILES: CC1CCc2c(sc3ncnc(N4CCC5(CC4)NC(=O)NC5=O)c23)C1.CC1CCc2c(sc3ncnc(N4CCN(S(=O)(=O)c5ccc(C(C)(C)C)cc5)CC4)c23)C1.CC1CCc2sc3ncnc(N4CCC(C(N)=O)CC4)c3c2C1.CC1CCc2sc3ncnc(NC4CCCC(O)C4)c3c2C1.CCC(C)c1ccc(S(=O)(=O)N2CCN(c3ncnc4sc5c(c34)CCC(C)C5)CC2)cc1
• InChI: InChI=1S/2C25H32N4O2S2.C18H21N5O2S.C17H22N4OS.C17H23N3OS/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;1-10-2-3-11-12(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;1-10-2-3-13-12(8-10)14-16(19-9-20-17(14)23-13)21-6-4-11(5-7-21)15(18)22;1-10-5-6-14-13(7-10)15-16(18-9-19-17(15)22-14)20-11-3-2-4-12(21)8-11/h6-9,16-17H,5,10-15H2,1-4H3;6-9,16-18H,4-5,10-15H2,1-3H3;9-10H,2-8H2,1H3,(H2,21,22,24,25);9-11H,2-8H2,1H3,(H2,18,22);9-12,21H,2-8H2,1H3,(H,18,19,20)
• InChIKey: VNRJRMMHNFAHKG-UHFFFAOYSA-N
• XLogP: 17.51
• TPSA: 350.17 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 28
• Rotatable Bonds: 13
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1988.76
LogP ≤ 5	17.51
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	28

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)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;3-[(6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]cyclohexan-1-ol;1-(6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;8-(7-methyl-5,6,7,8-tetrahydro-[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)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;3-[(6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]cyclohexan-1-ol;1-(6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;8-(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 161348959) 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;3-[(6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]cyclohexan-1-ol;1-(6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;8-(7-methyl-5,6,7,8-tetrahydro-[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)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;3-[(6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]cyclohexan-1-ol;1-(6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;8-(7-methyl-5,6,7,8-tetrahydro-[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)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;3-[(6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]cyclohexan-1-ol;1-(6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;8-(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is CC1CCc2c(sc3ncnc(N4CCC5(CC4)NC(=O)NC5=O)c23)C1.CC1CCc2c(sc3ncnc(N4CCN(S(=O)(=O)c5ccc(C(C)(C)C)cc5)CC4)c23)C1.CC1CCc2sc3ncnc(N4CCC(C(N)=O)CC4)c3c2C1.CC1CCc2sc3ncnc(NC4CCCC(O)C4)c3c2C1.CCC(C)c1ccc(S(=O)(=O)N2CCN(c3ncnc4sc5c(c34)CCC(C)C5)CC2)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;3-[(6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]cyclohexan-1-ol;1-(6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;8-(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?

The InChIKey is VNRJRMMHNFAHKG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H32N4O2S2.C18H21N5O2S.C17H22N4OS.C17H23N3OS/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;1-10-2-3-11-12(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;1-10-2-3-13-12(8-10)14-16(19-9-20-17(14)23-13)21-6-4-11(5-7-21)15(18)22;1-10-5-6-14-13(7-10)15-16(18-9-19-17(15)22-14)20-11-3-2-4-12(21)8-11/h6-9,16-17H,5,10-15H2,1-4H3;6-9,16-18H,4-5,10-15H2,1-3H3;9-10H,2-8H2,1H3,(H2,21,22,24,25);9-11H,2-8H2,1H3,(H2,18,22);9-12,21H,2-8H2,1H3,(H,18,19,20).

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;3-[(6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]cyclohexan-1-ol;1-(6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;8-(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?

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;3-[(6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]cyclohexan-1-ol;1-(6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;8-(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 1988.76 g/mol, XLogP of 17.51, 13 rotatable bonds, 5 hydrogen bond donors, and 28 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;3-[(6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]cyclohexan-1-ol;1-(6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;8-(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 161348959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).