5-methyl-2-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;7-methyl-2-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;2-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;10-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;5-(3-piperidin-1-ylpropylsulfanyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine

C88H126N20S10 — CID 160662680

About 5-methyl-2-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;7-methyl-2-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;2-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;10-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;5-(3-piperidin-1-ylpropylsulfanyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine

5-methyl-2-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;7-methyl-2-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;2-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;10-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;5-(3-piperidin-1-ylpropylsulfanyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine (PubChem CID 160662680) has the molecular formula C88H126N20S10 and a molecular weight of 1784.79 g/mol. Its IUPAC name is 5-methyl-2-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;7-methyl-2-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;2-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;10-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;5-(3-piperidin-1-ylpropylsulfanyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine.

Molecular Properties

• Compound Name: 5-methyl-2-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;7-methyl-2-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;2-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;10-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;5-(3-piperidin-1-ylpropylsulfanyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine
• PubChem CID: 160662680
• Molecular Formula: C88H126N20S10
• Molecular Weight: 1784.79 g/mol
• Exact Mass: 1782.77
• IUPAC Name: 5-methyl-2-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;7-methyl-2-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;2-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;10-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;5-(3-piperidin-1-ylpropylsulfanyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine
• SMILES: CC1CCCc2sc3nc(SCCC4CCCN4C)nc(N)c3c21.CC1CCc2c(sc3nc(SCCC4CCCN4C)nc(N)c23)C1.CN1CCCC1CCSc1nc(N)c2c3c(sc2n1)CCC3.CN1CCCC1CCSc1nc(N)c2c3c(sc2n1)CCCC3.Nc1nc(SCCCN2CCCCC2)nc2sc3c(c12)CCCCC3
• InChI: InChI=1S/C19H28N4S2.2C18H26N4S2.C17H24N4S2.C16H22N4S2/c20-17-16-14-8-3-1-4-9-15(14)25-18(16)22-19(21-17)24-13-7-12-23-10-5-2-6-11-23;1-11-5-3-7-13-14(11)15-16(19)20-18(21-17(15)24-13)23-10-8-12-6-4-9-22(12)2;1-11-5-6-13-14(10-11)24-17-15(13)16(19)20-18(21-17)23-9-7-12-4-3-8-22(12)2;1-21-9-4-5-11(21)8-10-22-17-19-15(18)14-12-6-2-3-7-13(12)23-16(14)20-17;1-20-8-3-4-10(20)7-9-21-16-18-14(17)13-11-5-2-6-12(11)22-15(13)19-16/h1-13H2,(H2,20,21,22);2*11-12H,3-10H2,1-2H3,(H2,19,20,21);11H,2-10H2,1H3,(H2,18,19,20);10H,2-9H2,1H3,(H2,17,18,19)
• InChIKey: RLWQBPBRUWNGIR-UHFFFAOYSA-N
• XLogP: 19.84
• TPSA: 275.20 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 30
• Rotatable Bonds: 21
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1784.79
LogP ≤ 5	19.84
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;7-methyl-2-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;2-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;10-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;5-(3-piperidin-1-ylpropylsulfanyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine?

The IUPAC name of 5-methyl-2-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;7-methyl-2-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;2-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;10-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;5-(3-piperidin-1-ylpropylsulfanyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine (CID 160662680) is 5-methyl-2-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;7-methyl-2-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;2-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;10-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;5-(3-piperidin-1-ylpropylsulfanyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine.

What is the SMILES notation for 5-methyl-2-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;7-methyl-2-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;2-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;10-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;5-(3-piperidin-1-ylpropylsulfanyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine?

The canonical SMILES for 5-methyl-2-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;7-methyl-2-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;2-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;10-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;5-(3-piperidin-1-ylpropylsulfanyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine is CC1CCCc2sc3nc(SCCC4CCCN4C)nc(N)c3c21.CC1CCc2c(sc3nc(SCCC4CCCN4C)nc(N)c23)C1.CN1CCCC1CCSc1nc(N)c2c3c(sc2n1)CCC3.CN1CCCC1CCSc1nc(N)c2c3c(sc2n1)CCCC3.Nc1nc(SCCCN2CCCCC2)nc2sc3c(c12)CCCCC3.

What is the InChIKey of 5-methyl-2-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;7-methyl-2-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;2-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;10-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;5-(3-piperidin-1-ylpropylsulfanyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine?

The InChIKey is RLWQBPBRUWNGIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4S2.2C18H26N4S2.C17H24N4S2.C16H22N4S2/c20-17-16-14-8-3-1-4-9-15(14)25-18(16)22-19(21-17)24-13-7-12-23-10-5-2-6-11-23;1-11-5-3-7-13-14(11)15-16(19)20-18(21-17(15)24-13)23-10-8-12-6-4-9-22(12)2;1-11-5-6-13-14(10-11)24-17-15(13)16(19)20-18(21-17)23-9-7-12-4-3-8-22(12)2;1-21-9-4-5-11(21)8-10-22-17-19-15(18)14-12-6-2-3-7-13(12)23-16(14)20-17;1-20-8-3-4-10(20)7-9-21-16-18-14(17)13-11-5-2-6-12(11)22-15(13)19-16/h1-13H2,(H2,20,21,22);2*11-12H,3-10H2,1-2H3,(H2,19,20,21);11H,2-10H2,1H3,(H2,18,19,20);10H,2-9H2,1H3,(H2,17,18,19).

What are the key properties of 5-methyl-2-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;7-methyl-2-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;2-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;10-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;5-(3-piperidin-1-ylpropylsulfanyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine?

5-methyl-2-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;7-methyl-2-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;2-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;10-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;5-(3-piperidin-1-ylpropylsulfanyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine has a molecular weight of 1784.79 g/mol, XLogP of 19.84, 21 rotatable bonds, 5 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methyl-2-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;7-methyl-2-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;2-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;10-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;5-(3-piperidin-1-ylpropylsulfanyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine is sourced from PubChem (CID 160662680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).