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

C129H180N28S14 — CID 157204057

IUPAC7-ethyl-2-[(1-methylpiperidin-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;5-methyl-2-[(1-methylpiperidin-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;7-methyl-2-[(1-methylpiperidin-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;2-[(1-methylpiperidin-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;10-[(1-methylpiperidin-3-yl)methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;2-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-7-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;5-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine
SMILESCC1CCCc2sc3nc(SCC4CCCN(C)C4)nc(N)c3c21.CC1CCc2c(sc3nc(SCC4CCCN(C)C4)nc(N)c23)C1.CCC1CCc2c(sc3nc(SCC4CCCN(C)C4)nc(N)c23)C1.CN1CCCC(CSc2nc(N)c3c4c(sc3n2)CCC4)C1.CN1CCCC(CSc2nc(N)c3c4c(sc3n2)CCCC4)C1.CN1CCCC1CCSc1nc(N)c2c3c(sc2n1)CC(c1ccccc1)CC3.CN1CCCC1CCSc1nc(N)c2c3c(sc2n1)CCCCC3
InChIInChI=1S/C23H28N4S2.C19H28N4S2.3C18H26N4S2.C17H24N4S2.C16H22N4S2/c1-27-12-5-8-17(27)11-13-28-23-25-21(24)20-18-10-9-16(15-6-3-2-4-7-15)14-19(18)29-22(20)26-23;1-3-12-6-7-14-15(9-12)25-18-16(14)17(20)21-19(22-18)24-11-13-5-4-8-23(2)10-13;1-11-5-3-7-13-14(11)15-16(19)20-18(21-17(15)24-13)23-10-12-6-4-8-22(2)9-12;1-11-5-6-13-14(8-11)24-17-15(13)16(19)20-18(21-17)23-10-12-4-3-7-22(2)9-12;1-22-10-5-6-12(22)9-11-23-18-20-16(19)15-13-7-3-2-4-8-14(13)24-17(15)21-18;1-21-8-4-5-11(9-21)10-22-17-19-15(18)14-12-6-2-3-7-13(12)23-16(14)20-17;1-20-7-3-4-10(8-20)9-21-16-18-14(17)13-11-5-2-6-12(11)22-15(13)19-16/h2-4,6-7,16-17H,5,8-14H2,1H3,(H2,24,25,26);12-13H,3-11H2,1-2H3,(H2,20,21,22);2*11-12H,3-10H2,1-2H3,(H2,19,20,21);12H,2-11H2,1H3,(H2,19,20,21);11H,2-10H2,1H3,(H2,18,19,20);10H,2-9H2,1H3,(H2,17,18,19)
InChIKeyARDGSXOEVASEQA-UHFFFAOYSA-N
MW2571.99 g/mol
LogP28.23
Rot. Bonds25

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

7-ethyl-2-[(1-methylpiperidin-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;5-methyl-2-[(1-methylpiperidin-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;7-methyl-2-[(1-methylpiperidin-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;2-[(1-methylpiperidin-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;10-[(1-methylpiperidin-3-yl)methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;2-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-7-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;5-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine (PubChem CID 157204057) has the molecular formula C129H180N28S14 and a molecular weight of 2571.99 g/mol. Its IUPAC name is 7-ethyl-2-[(1-methylpiperidin-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;5-methyl-2-[(1-methylpiperidin-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;7-methyl-2-[(1-methylpiperidin-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;2-[(1-methylpiperidin-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;10-[(1-methylpiperidin-3-yl)methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;2-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-7-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;5-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine.

Molecular Properties

Compound Name7-ethyl-2-[(1-methylpiperidin-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;5-methyl-2-[(1-methylpiperidin-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;7-methyl-2-[(1-methylpiperidin-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;2-[(1-methylpiperidin-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;10-[(1-methylpiperidin-3-yl)methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;2-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-7-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;5-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine
PubChem CID157204057
Molecular FormulaC129H180N28S14
Molecular Weight2571.99 g/mol
Exact Mass2569.10
IUPAC Name7-ethyl-2-[(1-methylpiperidin-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;5-methyl-2-[(1-methylpiperidin-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;7-methyl-2-[(1-methylpiperidin-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;2-[(1-methylpiperidin-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;10-[(1-methylpiperidin-3-yl)methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;2-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-7-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;5-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine
SMILESCC1CCCc2sc3nc(SCC4CCCN(C)C4)nc(N)c3c21.CC1CCc2c(sc3nc(SCC4CCCN(C)C4)nc(N)c23)C1.CCC1CCc2c(sc3nc(SCC4CCCN(C)C4)nc(N)c23)C1.CN1CCCC(CSc2nc(N)c3c4c(sc3n2)CCC4)C1.CN1CCCC(CSc2nc(N)c3c4c(sc3n2)CCCC4)C1.CN1CCCC1CCSc1nc(N)c2c3c(sc2n1)CC(c1ccccc1)CC3.CN1CCCC1CCSc1nc(N)c2c3c(sc2n1)CCCCC3
InChIInChI=1S/C23H28N4S2.C19H28N4S2.3C18H26N4S2.C17H24N4S2.C16H22N4S2/c1-27-12-5-8-17(27)11-13-28-23-25-21(24)20-18-10-9-16(15-6-3-2-4-7-15)14-19(18)29-22(20)26-23;1-3-12-6-7-14-15(9-12)25-18-16(14)17(20)21-19(22-18)24-11-13-5-4-8-23(2)10-13;1-11-5-3-7-13-14(11)15-16(19)20-18(21-17(15)24-13)23-10-12-6-4-8-22(2)9-12;1-11-5-6-13-14(8-11)24-17-15(13)16(19)20-18(21-17)23-10-12-4-3-7-22(2)9-12;1-22-10-5-6-12(22)9-11-23-18-20-16(19)15-13-7-3-2-4-8-14(13)24-17(15)21-18;1-21-8-4-5-11(9-21)10-22-17-19-15(18)14-12-6-2-3-7-13(12)23-16(14)20-17;1-20-7-3-4-10(8-20)9-21-16-18-14(17)13-11-5-2-6-12(11)22-15(13)19-16/h2-4,6-7,16-17H,5,8-14H2,1H3,(H2,24,25,26);12-13H,3-11H2,1-2H3,(H2,20,21,22);2*11-12H,3-10H2,1-2H3,(H2,19,20,21);12H,2-11H2,1H3,(H2,19,20,21);11H,2-10H2,1H3,(H2,18,19,20);10H,2-9H2,1H3,(H2,17,18,19)
InChIKeyARDGSXOEVASEQA-UHFFFAOYSA-N
XLogP28.23
TPSA385.28 Ų
H-Bond Donors7
H-Bond Acceptors42
Rotatable Bonds25
Heavy Atoms171
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002571.99
LogP ≤ 528.23
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1042

Analyze 7-ethyl-2-[(1-methylpiperidin-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;5-methyl-2-[(1-methylpiperidin-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;7-methyl-2-[(1-methylpiperidin-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;2-[(1-methylpiperidin-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;10-[(1-methylpiperidin-3-yl)methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;2-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-7-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;5-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-ethyl-2-[(1-methylpiperidin-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;5-methyl-2-[(1-methylpiperidin-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;7-methyl-2-[(1-methylpiperidin-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;2-[(1-methylpiperidin-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;10-[(1-methylpiperidin-3-yl)methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;2-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-7-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;5-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine?
The IUPAC name of 7-ethyl-2-[(1-methylpiperidin-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;5-methyl-2-[(1-methylpiperidin-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;7-methyl-2-[(1-methylpiperidin-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;2-[(1-methylpiperidin-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;10-[(1-methylpiperidin-3-yl)methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;2-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-7-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;5-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine (CID 157204057) is 7-ethyl-2-[(1-methylpiperidin-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;5-methyl-2-[(1-methylpiperidin-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;7-methyl-2-[(1-methylpiperidin-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;2-[(1-methylpiperidin-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;10-[(1-methylpiperidin-3-yl)methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;2-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-7-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;5-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-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 7-ethyl-2-[(1-methylpiperidin-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;5-methyl-2-[(1-methylpiperidin-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;7-methyl-2-[(1-methylpiperidin-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;2-[(1-methylpiperidin-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;10-[(1-methylpiperidin-3-yl)methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;2-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-7-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;5-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine?
The canonical SMILES for 7-ethyl-2-[(1-methylpiperidin-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;5-methyl-2-[(1-methylpiperidin-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;7-methyl-2-[(1-methylpiperidin-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;2-[(1-methylpiperidin-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;10-[(1-methylpiperidin-3-yl)methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;2-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-7-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;5-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine is CC1CCCc2sc3nc(SCC4CCCN(C)C4)nc(N)c3c21.CC1CCc2c(sc3nc(SCC4CCCN(C)C4)nc(N)c23)C1.CCC1CCc2c(sc3nc(SCC4CCCN(C)C4)nc(N)c23)C1.CN1CCCC(CSc2nc(N)c3c4c(sc3n2)CCC4)C1.CN1CCCC(CSc2nc(N)c3c4c(sc3n2)CCCC4)C1.CN1CCCC1CCSc1nc(N)c2c3c(sc2n1)CC(c1ccccc1)CC3.CN1CCCC1CCSc1nc(N)c2c3c(sc2n1)CCCCC3.
What is the InChIKey of 7-ethyl-2-[(1-methylpiperidin-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;5-methyl-2-[(1-methylpiperidin-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;7-methyl-2-[(1-methylpiperidin-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;2-[(1-methylpiperidin-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;10-[(1-methylpiperidin-3-yl)methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;2-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-7-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;5-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine?
The InChIKey is ARDGSXOEVASEQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4S2.C19H28N4S2.3C18H26N4S2.C17H24N4S2.C16H22N4S2/c1-27-12-5-8-17(27)11-13-28-23-25-21(24)20-18-10-9-16(15-6-3-2-4-7-15)14-19(18)29-22(20)26-23;1-3-12-6-7-14-15(9-12)25-18-16(14)17(20)21-19(22-18)24-11-13-5-4-8-23(2)10-13;1-11-5-3-7-13-14(11)15-16(19)20-18(21-17(15)24-13)23-10-12-6-4-8-22(2)9-12;1-11-5-6-13-14(8-11)24-17-15(13)16(19)20-18(21-17)23-10-12-4-3-7-22(2)9-12;1-22-10-5-6-12(22)9-11-23-18-20-16(19)15-13-7-3-2-4-8-14(13)24-17(15)21-18;1-21-8-4-5-11(9-21)10-22-17-19-15(18)14-12-6-2-3-7-13(12)23-16(14)20-17;1-20-7-3-4-10(8-20)9-21-16-18-14(17)13-11-5-2-6-12(11)22-15(13)19-16/h2-4,6-7,16-17H,5,8-14H2,1H3,(H2,24,25,26);12-13H,3-11H2,1-2H3,(H2,20,21,22);2*11-12H,3-10H2,1-2H3,(H2,19,20,21);12H,2-11H2,1H3,(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 7-ethyl-2-[(1-methylpiperidin-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;5-methyl-2-[(1-methylpiperidin-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;7-methyl-2-[(1-methylpiperidin-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;2-[(1-methylpiperidin-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;10-[(1-methylpiperidin-3-yl)methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;2-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-7-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;5-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine?
7-ethyl-2-[(1-methylpiperidin-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;5-methyl-2-[(1-methylpiperidin-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;7-methyl-2-[(1-methylpiperidin-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;2-[(1-methylpiperidin-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;10-[(1-methylpiperidin-3-yl)methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;2-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-7-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;5-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine has a molecular weight of 2571.99 g/mol, XLogP of 28.23, 25 rotatable bonds, 7 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-2-[(1-methylpiperidin-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;5-methyl-2-[(1-methylpiperidin-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;7-methyl-2-[(1-methylpiperidin-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;2-[(1-methylpiperidin-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;10-[(1-methylpiperidin-3-yl)methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;2-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-7-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;5-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine is sourced from PubChem (CID 157204057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).