2-[(4-amino-7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(diethylamino)ethyl]acetamide;2-[(4-amino-7-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(diethylamino)ethyl]acetamide;2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)acetamide;2-[(12-amino-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-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-(diethylamino)ethyl]acetamide

C102H147N25O5S10 — CID 157099926

About 2-[(4-amino-7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(diethylamino)ethyl]acetamide;2-[(4-amino-7-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(diethylamino)ethyl]acetamide;2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)acetamide;2-[(12-amino-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-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-(diethylamino)ethyl]acetamide

2-[(4-amino-7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(diethylamino)ethyl]acetamide;2-[(4-amino-7-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(diethylamino)ethyl]acetamide;2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)acetamide;2-[(12-amino-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-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-(diethylamino)ethyl]acetamide (PubChem CID 157099926) has the molecular formula C102H147N25O5S10 and a molecular weight of 2124.14 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-(diethylamino)ethyl]acetamide;2-[(4-amino-7-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(diethylamino)ethyl]acetamide;2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)acetamide;2-[(12-amino-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-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-(diethylamino)ethyl]acetamide.

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-(diethylamino)ethyl]acetamide;2-[(4-amino-7-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(diethylamino)ethyl]acetamide;2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)acetamide;2-[(12-amino-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-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-(diethylamino)ethyl]acetamide
• PubChem CID: 157099926
• Molecular Formula: C102H147N25O5S10
• Molecular Weight: 2124.14 g/mol
• Exact Mass: 2121.92
• IUPAC Name: 2-[(4-amino-7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(diethylamino)ethyl]acetamide;2-[(4-amino-7-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(diethylamino)ethyl]acetamide;2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)acetamide;2-[(12-amino-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-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-(diethylamino)ethyl]acetamide
• SMILES: CCN(CC)CCNC(=O)CSc1nc(N)c2c3c(sc2n1)CC(C(C)(C)C)CC3.CCN(CC)CCNC(=O)CSc1nc(N)c2c3c(sc2n1)CC(c1ccccc1)CC3.CCN(CC)CCNC(=O)CSc1nc(N)c2c3c(sc2n1)CCCCC3.Nc1nc(SCC(=O)NCCN2CCCCC2)nc2sc3c(c12)CCC3.Nc1nc(SCC(=O)NCCN2CCCCC2)nc2sc3c(c12)CCCC3
• InChI: InChI=1S/C24H31N5OS2.C22H35N5OS2.C19H27N5OS2.C19H29N5OS2.C18H25N5OS2/c1-3-29(4-2)13-12-26-20(30)15-31-24-27-22(25)21-18-11-10-17(16-8-6-5-7-9-16)14-19(18)32-23(21)28-24;1-6-27(7-2)11-10-24-17(28)13-29-21-25-19(23)18-15-9-8-14(22(3,4)5)12-16(15)30-20(18)26-21;20-17-16-13-6-2-3-7-14(13)27-18(16)23-19(22-17)26-12-15(25)21-8-11-24-9-4-1-5-10-24;1-3-24(4-2)11-10-21-15(25)12-26-19-22-17(20)16-13-8-6-5-7-9-14(13)27-18(16)23-19;19-16-15-12-5-4-6-13(12)26-17(15)22-18(21-16)25-11-14(24)20-7-10-23-8-2-1-3-9-23/h5-9,17H,3-4,10-15H2,1-2H3,(H,26,30)(H2,25,27,28);14H,6-13H2,1-5H3,(H,24,28)(H2,23,25,26);1-12H2,(H,21,25)(H2,20,22,23);3-12H2,1-2H3,(H,21,25)(H2,20,22,23);1-11H2,(H,20,24)(H2,19,21,22)
• InChIKey: AFQKYUXRADZEBC-UHFFFAOYSA-N
• XLogP: 16.47
• TPSA: 420.70 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 35
• Rotatable Bonds: 37
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2124.14
LogP ≤ 5	16.47
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	35

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-(diethylamino)ethyl]acetamide;2-[(4-amino-7-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(diethylamino)ethyl]acetamide;2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)acetamide;2-[(12-amino-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-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-(diethylamino)ethyl]acetamide?

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-(diethylamino)ethyl]acetamide;2-[(4-amino-7-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(diethylamino)ethyl]acetamide;2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)acetamide;2-[(12-amino-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-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-(diethylamino)ethyl]acetamide (CID 157099926) is 2-[(4-amino-7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(diethylamino)ethyl]acetamide;2-[(4-amino-7-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(diethylamino)ethyl]acetamide;2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)acetamide;2-[(12-amino-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-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-(diethylamino)ethyl]acetamide.

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-(diethylamino)ethyl]acetamide;2-[(4-amino-7-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(diethylamino)ethyl]acetamide;2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)acetamide;2-[(12-amino-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-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-(diethylamino)ethyl]acetamide?

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-(diethylamino)ethyl]acetamide;2-[(4-amino-7-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(diethylamino)ethyl]acetamide;2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)acetamide;2-[(12-amino-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-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-(diethylamino)ethyl]acetamide is CCN(CC)CCNC(=O)CSc1nc(N)c2c3c(sc2n1)CC(C(C)(C)C)CC3.CCN(CC)CCNC(=O)CSc1nc(N)c2c3c(sc2n1)CC(c1ccccc1)CC3.CCN(CC)CCNC(=O)CSc1nc(N)c2c3c(sc2n1)CCCCC3.Nc1nc(SCC(=O)NCCN2CCCCC2)nc2sc3c(c12)CCC3.Nc1nc(SCC(=O)NCCN2CCCCC2)nc2sc3c(c12)CCCC3.

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-(diethylamino)ethyl]acetamide;2-[(4-amino-7-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(diethylamino)ethyl]acetamide;2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)acetamide;2-[(12-amino-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-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-(diethylamino)ethyl]acetamide?

The InChIKey is AFQKYUXRADZEBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5OS2.C22H35N5OS2.C19H27N5OS2.C19H29N5OS2.C18H25N5OS2/c1-3-29(4-2)13-12-26-20(30)15-31-24-27-22(25)21-18-11-10-17(16-8-6-5-7-9-16)14-19(18)32-23(21)28-24;1-6-27(7-2)11-10-24-17(28)13-29-21-25-19(23)18-15-9-8-14(22(3,4)5)12-16(15)30-20(18)26-21;20-17-16-13-6-2-3-7-14(13)27-18(16)23-19(22-17)26-12-15(25)21-8-11-24-9-4-1-5-10-24;1-3-24(4-2)11-10-21-15(25)12-26-19-22-17(20)16-13-8-6-5-7-9-14(13)27-18(16)23-19;19-16-15-12-5-4-6-13(12)26-17(15)22-18(21-16)25-11-14(24)20-7-10-23-8-2-1-3-9-23/h5-9,17H,3-4,10-15H2,1-2H3,(H,26,30)(H2,25,27,28);14H,6-13H2,1-5H3,(H,24,28)(H2,23,25,26);1-12H2,(H,21,25)(H2,20,22,23);3-12H2,1-2H3,(H,21,25)(H2,20,22,23);1-11H2,(H,20,24)(H2,19,21,22).

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-(diethylamino)ethyl]acetamide;2-[(4-amino-7-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(diethylamino)ethyl]acetamide;2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)acetamide;2-[(12-amino-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-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-(diethylamino)ethyl]acetamide?

2-[(4-amino-7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(diethylamino)ethyl]acetamide;2-[(4-amino-7-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(diethylamino)ethyl]acetamide;2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)acetamide;2-[(12-amino-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-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-(diethylamino)ethyl]acetamide has a molecular weight of 2124.14 g/mol, XLogP of 16.47, 37 rotatable bonds, 10 hydrogen bond donors, and 35 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-(diethylamino)ethyl]acetamide;2-[(4-amino-7-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(diethylamino)ethyl]acetamide;2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)acetamide;2-[(12-amino-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-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-(diethylamino)ethyl]acetamide is sourced from PubChem (CID 157099926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).