2-[(4-amino-7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)acetamide;2-[(4-amino-7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)acetamide;2-[(4-amino-7-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)acetamide;2-[(3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)acetamide;2-[(2-bromoacetyl)amino]ethyl-diethylazanium;2-[(2-bromoacetyl)amino]ethyl-dimethylazanium;2-bromo-N-(2-piperidin-1-ium-1-ylethyl)acetamide;trichloride

C112H176Br3Cl3N26O7S8 — CID 159597670

About 2-[(4-amino-7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)acetamide;2-[(4-amino-7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)acetamide;2-[(4-amino-7-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)acetamide;2-[(3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)acetamide;2-[(2-bromoacetyl)amino]ethyl-diethylazanium;2-[(2-bromoacetyl)amino]ethyl-dimethylazanium;2-bromo-N-(2-piperidin-1-ium-1-ylethyl)acetamide;trichloride

2-[(4-amino-7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)acetamide;2-[(4-amino-7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)acetamide;2-[(4-amino-7-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)acetamide;2-[(3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)acetamide;2-[(2-bromoacetyl)amino]ethyl-diethylazanium;2-[(2-bromoacetyl)amino]ethyl-dimethylazanium;2-bromo-N-(2-piperidin-1-ium-1-ylethyl)acetamide;trichloride (PubChem CID 159597670) has the molecular formula C112H176Br3Cl3N26O7S8 and a molecular weight of 2601.42 g/mol. Its IUPAC name is 2-[(4-amino-7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)acetamide;2-[(4-amino-7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)acetamide;2-[(4-amino-7-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)acetamide;2-[(3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)acetamide;2-[(2-bromoacetyl)amino]ethyl-diethylazanium;2-[(2-bromoacetyl)amino]ethyl-dimethylazanium;2-bromo-N-(2-piperidin-1-ium-1-ylethyl)acetamide;trichloride.

Molecular Properties

• Compound Name: 2-[(4-amino-7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)acetamide;2-[(4-amino-7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)acetamide;2-[(4-amino-7-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)acetamide;2-[(3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)acetamide;2-[(2-bromoacetyl)amino]ethyl-diethylazanium;2-[(2-bromoacetyl)amino]ethyl-dimethylazanium;2-bromo-N-(2-piperidin-1-ium-1-ylethyl)acetamide;trichloride
• PubChem CID: 159597670
• Molecular Formula: C112H176Br3Cl3N26O7S8
• Molecular Weight: 2601.42 g/mol
• Exact Mass: 2594.86
• IUPAC Name: 2-[(4-amino-7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)acetamide;2-[(4-amino-7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)acetamide;2-[(4-amino-7-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)acetamide;2-[(3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)acetamide;2-[(2-bromoacetyl)amino]ethyl-diethylazanium;2-[(2-bromoacetyl)amino]ethyl-dimethylazanium;2-bromo-N-(2-piperidin-1-ium-1-ylethyl)acetamide;trichloride
• SMILES: CC(C)(C)C1CCc2c(sc3nc(SCC(=O)NCCN4CCCCC4)nc(N)c23)C1.CCC1CCc2c(sc3nc(SCC(=O)NCCN4CCCCC4)nc(N)c23)C1.CC[NH+](CC)CCNC(=O)CBr.C[NH+](C)CCNC(=O)CBr.Nc1nc(SCC(=O)NCCN2CCCCC2)nc2sc3c(c12)CCC(c1ccccc1)C3.Nc1nc(SCC(=O)NCCN2CCCCC2)nc2sc3c(c12)CCCCC3.O=C(CBr)NCC[NH+]1CCCCC1.[Cl-].[Cl-].[Cl-]
• InChI: InChI=1S/C25H31N5OS2.C23H35N5OS2.C21H31N5OS2.C20H29N5OS2.C9H17BrN2O.C8H17BrN2O.C6H13BrN2O.3ClH/c26-23-22-19-10-9-18(17-7-3-1-4-8-17)15-20(19)33-24(22)29-25(28-23)32-16-21(31)27-11-14-30-12-5-2-6-13-30;1-23(2,3)15-7-8-16-17(13-15)31-21-19(16)20(24)26-22(27-21)30-14-18(29)25-9-12-28-10-5-4-6-11-28;1-2-14-6-7-15-16(12-14)29-20-18(15)19(22)24-21(25-20)28-13-17(27)23-8-11-26-9-4-3-5-10-26;21-18-17-14-7-3-1-4-8-15(14)28-19(17)24-20(23-18)27-13-16(26)22-9-12-25-10-5-2-6-11-25;10-8-9(13)11-4-7-12-5-2-1-3-6-12;1-3-11(4-2)6-5-10-8(12)7-9;1-9(2)4-3-8-6(10)5-7;;;/h1,3-4,7-8,18H,2,5-6,9-16H2,(H,27,31)(H2,26,28,29);15H,4-14H2,1-3H3,(H,25,29)(H2,24,26,27);14H,2-13H2,1H3,(H,23,27)(H2,22,24,25);1-13H2,(H,22,26)(H2,21,23,24);1-8H2,(H,11,13);3-7H2,1-2H3,(H,10,12);3-5H2,1-2H3,(H,8,10);3*1H
• InChIKey: AWNUQYMCDICJHT-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 437.18 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 31
• Rotatable Bonds: 40
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2601.42
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)acetamide;2-[(4-amino-7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)acetamide;2-[(4-amino-7-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)acetamide;2-[(3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)acetamide;2-[(2-bromoacetyl)amino]ethyl-diethylazanium;2-[(2-bromoacetyl)amino]ethyl-dimethylazanium;2-bromo-N-(2-piperidin-1-ium-1-ylethyl)acetamide;trichloride?

The IUPAC name of 2-[(4-amino-7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)acetamide;2-[(4-amino-7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)acetamide;2-[(4-amino-7-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)acetamide;2-[(3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)acetamide;2-[(2-bromoacetyl)amino]ethyl-diethylazanium;2-[(2-bromoacetyl)amino]ethyl-dimethylazanium;2-bromo-N-(2-piperidin-1-ium-1-ylethyl)acetamide;trichloride (CID 159597670) is 2-[(4-amino-7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)acetamide;2-[(4-amino-7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)acetamide;2-[(4-amino-7-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)acetamide;2-[(3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)acetamide;2-[(2-bromoacetyl)amino]ethyl-diethylazanium;2-[(2-bromoacetyl)amino]ethyl-dimethylazanium;2-bromo-N-(2-piperidin-1-ium-1-ylethyl)acetamide;trichloride.

What is the SMILES notation for 2-[(4-amino-7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)acetamide;2-[(4-amino-7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)acetamide;2-[(4-amino-7-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)acetamide;2-[(3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)acetamide;2-[(2-bromoacetyl)amino]ethyl-diethylazanium;2-[(2-bromoacetyl)amino]ethyl-dimethylazanium;2-bromo-N-(2-piperidin-1-ium-1-ylethyl)acetamide;trichloride?

The canonical SMILES for 2-[(4-amino-7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)acetamide;2-[(4-amino-7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)acetamide;2-[(4-amino-7-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)acetamide;2-[(3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)acetamide;2-[(2-bromoacetyl)amino]ethyl-diethylazanium;2-[(2-bromoacetyl)amino]ethyl-dimethylazanium;2-bromo-N-(2-piperidin-1-ium-1-ylethyl)acetamide;trichloride is CC(C)(C)C1CCc2c(sc3nc(SCC(=O)NCCN4CCCCC4)nc(N)c23)C1.CCC1CCc2c(sc3nc(SCC(=O)NCCN4CCCCC4)nc(N)c23)C1.CC[NH+](CC)CCNC(=O)CBr.C[NH+](C)CCNC(=O)CBr.Nc1nc(SCC(=O)NCCN2CCCCC2)nc2sc3c(c12)CCC(c1ccccc1)C3.Nc1nc(SCC(=O)NCCN2CCCCC2)nc2sc3c(c12)CCCCC3.O=C(CBr)NCC[NH+]1CCCCC1.[Cl-].[Cl-].[Cl-].

What is the InChIKey of 2-[(4-amino-7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)acetamide;2-[(4-amino-7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)acetamide;2-[(4-amino-7-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)acetamide;2-[(3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)acetamide;2-[(2-bromoacetyl)amino]ethyl-diethylazanium;2-[(2-bromoacetyl)amino]ethyl-dimethylazanium;2-bromo-N-(2-piperidin-1-ium-1-ylethyl)acetamide;trichloride?

The InChIKey is AWNUQYMCDICJHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5OS2.C23H35N5OS2.C21H31N5OS2.C20H29N5OS2.C9H17BrN2O.C8H17BrN2O.C6H13BrN2O.3ClH/c26-23-22-19-10-9-18(17-7-3-1-4-8-17)15-20(19)33-24(22)29-25(28-23)32-16-21(31)27-11-14-30-12-5-2-6-13-30;1-23(2,3)15-7-8-16-17(13-15)31-21-19(16)20(24)26-22(27-21)30-14-18(29)25-9-12-28-10-5-4-6-11-28;1-2-14-6-7-15-16(12-14)29-20-18(15)19(22)24-21(25-20)28-13-17(27)23-8-11-26-9-4-3-5-10-26;21-18-17-14-7-3-1-4-8-15(14)28-19(17)24-20(23-18)27-13-16(26)22-9-12-25-10-5-2-6-11-25;10-8-9(13)11-4-7-12-5-2-1-3-6-12;1-3-11(4-2)6-5-10-8(12)7-9;1-9(2)4-3-8-6(10)5-7;;;/h1,3-4,7-8,18H,2,5-6,9-16H2,(H,27,31)(H2,26,28,29);15H,4-14H2,1-3H3,(H,25,29)(H2,24,26,27);14H,2-13H2,1H3,(H,23,27)(H2,22,24,25);1-13H2,(H,22,26)(H2,21,23,24);1-8H2,(H,11,13);3-7H2,1-2H3,(H,10,12);3-5H2,1-2H3,(H,8,10);3*1H.

What are the key properties of 2-[(4-amino-7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)acetamide;2-[(4-amino-7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)acetamide;2-[(4-amino-7-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)acetamide;2-[(3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)acetamide;2-[(2-bromoacetyl)amino]ethyl-diethylazanium;2-[(2-bromoacetyl)amino]ethyl-dimethylazanium;2-bromo-N-(2-piperidin-1-ium-1-ylethyl)acetamide;trichloride?

2-[(4-amino-7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)acetamide;2-[(4-amino-7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)acetamide;2-[(4-amino-7-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)acetamide;2-[(3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)acetamide;2-[(2-bromoacetyl)amino]ethyl-diethylazanium;2-[(2-bromoacetyl)amino]ethyl-dimethylazanium;2-bromo-N-(2-piperidin-1-ium-1-ylethyl)acetamide;trichloride has a molecular weight of 2601.42 g/mol, XLogP of 3.72, 40 rotatable bonds, 14 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-amino-7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)acetamide;2-[(4-amino-7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)acetamide;2-[(4-amino-7-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)acetamide;2-[(3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)acetamide;2-[(2-bromoacetyl)amino]ethyl-diethylazanium;2-[(2-bromoacetyl)amino]ethyl-dimethylazanium;2-bromo-N-(2-piperidin-1-ium-1-ylethyl)acetamide;trichloride is sourced from PubChem (CID 159597670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).