7-tert-butyl-2-(2-pyrrolidin-1-ylethylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;7-ethyl-2-(2-pyrrolidin-1-ylethylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;5-methyl-2-(2-pyrrolidin-1-ylethylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;7-methyl-2-(2-pyrrolidin-1-ylethylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;2-(2-pyrrolidin-1-ylethylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;10-(2-pyrrolidin-1-ylethylsulfanyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine

C103H146N24S12 — CID 157097269

About 7-tert-butyl-2-(2-pyrrolidin-1-ylethylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;7-ethyl-2-(2-pyrrolidin-1-ylethylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;5-methyl-2-(2-pyrrolidin-1-ylethylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;7-methyl-2-(2-pyrrolidin-1-ylethylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;2-(2-pyrrolidin-1-ylethylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;10-(2-pyrrolidin-1-ylethylsulfanyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine

7-tert-butyl-2-(2-pyrrolidin-1-ylethylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;7-ethyl-2-(2-pyrrolidin-1-ylethylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;5-methyl-2-(2-pyrrolidin-1-ylethylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;7-methyl-2-(2-pyrrolidin-1-ylethylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;2-(2-pyrrolidin-1-ylethylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;10-(2-pyrrolidin-1-ylethylsulfanyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine (PubChem CID 157097269) has the molecular formula C103H146N24S12 and a molecular weight of 2105.27 g/mol. Its IUPAC name is 7-tert-butyl-2-(2-pyrrolidin-1-ylethylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;7-ethyl-2-(2-pyrrolidin-1-ylethylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;5-methyl-2-(2-pyrrolidin-1-ylethylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;7-methyl-2-(2-pyrrolidin-1-ylethylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;2-(2-pyrrolidin-1-ylethylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;10-(2-pyrrolidin-1-ylethylsulfanyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine.

Molecular Properties

• Compound Name: 7-tert-butyl-2-(2-pyrrolidin-1-ylethylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;7-ethyl-2-(2-pyrrolidin-1-ylethylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;5-methyl-2-(2-pyrrolidin-1-ylethylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;7-methyl-2-(2-pyrrolidin-1-ylethylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;2-(2-pyrrolidin-1-ylethylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;10-(2-pyrrolidin-1-ylethylsulfanyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
• PubChem CID: 157097269
• Molecular Formula: C103H146N24S12
• Molecular Weight: 2105.27 g/mol
• Exact Mass: 2102.88
• IUPAC Name: 7-tert-butyl-2-(2-pyrrolidin-1-ylethylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;7-ethyl-2-(2-pyrrolidin-1-ylethylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;5-methyl-2-(2-pyrrolidin-1-ylethylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;7-methyl-2-(2-pyrrolidin-1-ylethylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;2-(2-pyrrolidin-1-ylethylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;10-(2-pyrrolidin-1-ylethylsulfanyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
• SMILES: CC(C)(C)C1CCc2c(sc3nc(SCCN4CCCC4)nc(N)c23)C1.CC1CCCc2sc3nc(SCCN4CCCC4)nc(N)c3c21.CC1CCc2c(sc3nc(SCCN4CCCC4)nc(N)c23)C1.CCC1CCc2c(sc3nc(SCCN4CCCC4)nc(N)c23)C1.Nc1nc(SCCN2CCCC2)nc2sc3c(c12)CCC3.Nc1nc(SCCN2CCCC2)nc2sc3c(c12)CCCC3
• InChI: InChI=1S/C20H30N4S2.C18H26N4S2.2C17H24N4S2.C16H22N4S2.C15H20N4S2/c1-20(2,3)13-6-7-14-15(12-13)26-18-16(14)17(21)22-19(23-18)25-11-10-24-8-4-5-9-24;1-2-12-5-6-13-14(11-12)24-17-15(13)16(19)20-18(21-17)23-10-9-22-7-3-4-8-22;1-11-5-4-6-12-13(11)14-15(18)19-17(20-16(14)23-12)22-10-9-21-7-2-3-8-21;1-11-4-5-12-13(10-11)23-16-14(12)15(18)19-17(20-16)22-9-8-21-6-2-3-7-21;17-14-13-11-5-1-2-6-12(11)22-15(13)19-16(18-14)21-10-9-20-7-3-4-8-20;16-13-12-10-4-3-5-11(10)21-14(12)18-15(17-13)20-9-8-19-6-1-2-7-19/h13H,4-12H2,1-3H3,(H2,21,22,23);12H,2-11H2,1H3,(H2,19,20,21);2*11H,2-10H2,1H3,(H2,18,19,20);1-10H2,(H2,17,18,19);1-9H2,(H2,16,17,18)
• InChIKey: AFIXLQNVNWQOOI-UHFFFAOYSA-N
• XLogP: 22.37
• TPSA: 330.24 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 36
• Rotatable Bonds: 25
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2105.27
LogP ≤ 5	22.37
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	36

Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-2-(2-pyrrolidin-1-ylethylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;7-ethyl-2-(2-pyrrolidin-1-ylethylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;5-methyl-2-(2-pyrrolidin-1-ylethylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;7-methyl-2-(2-pyrrolidin-1-ylethylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;2-(2-pyrrolidin-1-ylethylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;10-(2-pyrrolidin-1-ylethylsulfanyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine?

The IUPAC name of 7-tert-butyl-2-(2-pyrrolidin-1-ylethylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;7-ethyl-2-(2-pyrrolidin-1-ylethylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;5-methyl-2-(2-pyrrolidin-1-ylethylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;7-methyl-2-(2-pyrrolidin-1-ylethylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;2-(2-pyrrolidin-1-ylethylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;10-(2-pyrrolidin-1-ylethylsulfanyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine (CID 157097269) is 7-tert-butyl-2-(2-pyrrolidin-1-ylethylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;7-ethyl-2-(2-pyrrolidin-1-ylethylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;5-methyl-2-(2-pyrrolidin-1-ylethylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;7-methyl-2-(2-pyrrolidin-1-ylethylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;2-(2-pyrrolidin-1-ylethylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;10-(2-pyrrolidin-1-ylethylsulfanyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine.

What is the SMILES notation for 7-tert-butyl-2-(2-pyrrolidin-1-ylethylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;7-ethyl-2-(2-pyrrolidin-1-ylethylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;5-methyl-2-(2-pyrrolidin-1-ylethylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;7-methyl-2-(2-pyrrolidin-1-ylethylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;2-(2-pyrrolidin-1-ylethylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;10-(2-pyrrolidin-1-ylethylsulfanyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine?

The canonical SMILES for 7-tert-butyl-2-(2-pyrrolidin-1-ylethylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;7-ethyl-2-(2-pyrrolidin-1-ylethylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;5-methyl-2-(2-pyrrolidin-1-ylethylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;7-methyl-2-(2-pyrrolidin-1-ylethylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;2-(2-pyrrolidin-1-ylethylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;10-(2-pyrrolidin-1-ylethylsulfanyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine is CC(C)(C)C1CCc2c(sc3nc(SCCN4CCCC4)nc(N)c23)C1.CC1CCCc2sc3nc(SCCN4CCCC4)nc(N)c3c21.CC1CCc2c(sc3nc(SCCN4CCCC4)nc(N)c23)C1.CCC1CCc2c(sc3nc(SCCN4CCCC4)nc(N)c23)C1.Nc1nc(SCCN2CCCC2)nc2sc3c(c12)CCC3.Nc1nc(SCCN2CCCC2)nc2sc3c(c12)CCCC3.

What is the InChIKey of 7-tert-butyl-2-(2-pyrrolidin-1-ylethylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;7-ethyl-2-(2-pyrrolidin-1-ylethylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;5-methyl-2-(2-pyrrolidin-1-ylethylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;7-methyl-2-(2-pyrrolidin-1-ylethylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;2-(2-pyrrolidin-1-ylethylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;10-(2-pyrrolidin-1-ylethylsulfanyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine?

The InChIKey is AFIXLQNVNWQOOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4S2.C18H26N4S2.2C17H24N4S2.C16H22N4S2.C15H20N4S2/c1-20(2,3)13-6-7-14-15(12-13)26-18-16(14)17(21)22-19(23-18)25-11-10-24-8-4-5-9-24;1-2-12-5-6-13-14(11-12)24-17-15(13)16(19)20-18(21-17)23-10-9-22-7-3-4-8-22;1-11-5-4-6-12-13(11)14-15(18)19-17(20-16(14)23-12)22-10-9-21-7-2-3-8-21;1-11-4-5-12-13(10-11)23-16-14(12)15(18)19-17(20-16)22-9-8-21-6-2-3-7-21;17-14-13-11-5-1-2-6-12(11)22-15(13)19-16(18-14)21-10-9-20-7-3-4-8-20;16-13-12-10-4-3-5-11(10)21-14(12)18-15(17-13)20-9-8-19-6-1-2-7-19/h13H,4-12H2,1-3H3,(H2,21,22,23);12H,2-11H2,1H3,(H2,19,20,21);2*11H,2-10H2,1H3,(H2,18,19,20);1-10H2,(H2,17,18,19);1-9H2,(H2,16,17,18).

What are the key properties of 7-tert-butyl-2-(2-pyrrolidin-1-ylethylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;7-ethyl-2-(2-pyrrolidin-1-ylethylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;5-methyl-2-(2-pyrrolidin-1-ylethylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;7-methyl-2-(2-pyrrolidin-1-ylethylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;2-(2-pyrrolidin-1-ylethylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;10-(2-pyrrolidin-1-ylethylsulfanyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine?

7-tert-butyl-2-(2-pyrrolidin-1-ylethylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;7-ethyl-2-(2-pyrrolidin-1-ylethylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;5-methyl-2-(2-pyrrolidin-1-ylethylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;7-methyl-2-(2-pyrrolidin-1-ylethylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;2-(2-pyrrolidin-1-ylethylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;10-(2-pyrrolidin-1-ylethylsulfanyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine has a molecular weight of 2105.27 g/mol, XLogP of 22.37, 25 rotatable bonds, 6 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 7-tert-butyl-2-(2-pyrrolidin-1-ylethylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;7-ethyl-2-(2-pyrrolidin-1-ylethylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;5-methyl-2-(2-pyrrolidin-1-ylethylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;7-methyl-2-(2-pyrrolidin-1-ylethylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;2-(2-pyrrolidin-1-ylethylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;10-(2-pyrrolidin-1-ylethylsulfanyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine is sourced from PubChem (CID 157097269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).