2-[[7-(furan-2-yl)-14-methylsulfanyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl]-methylamino]ethanol

C20H20N4O2S2 — CID 3786360

IUPAC2-[[7-(furan-2-yl)-14-methylsulfanyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl]-methylamino]ethanol
SMILESCSc1nc(N(C)CCO)c2sc3nc(-c4ccco4)c4c(c3c2n1)CCC4
InChIInChI=1S/C20H20N4O2S2/c1-24(8-9-25)18-17-16(22-20(23-18)27-2)14-11-5-3-6-12(11)15(21-19(14)28-17)13-7-4-10-26-13/h4,7,10,25H,3,5-6,8-9H2,1-2H3
InChIKeyDTGWISQJUROIQD-UHFFFAOYSA-N
MW412.54 g/mol
LogP4.14
Rot. Bonds5

About 2-[[7-(furan-2-yl)-14-methylsulfanyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl]-methylamino]ethanol

2-[[7-(furan-2-yl)-14-methylsulfanyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl]-methylamino]ethanol (PubChem CID 3786360) has the molecular formula C20H20N4O2S2 and a molecular weight of 412.54 g/mol. Its IUPAC name is 2-[[7-(furan-2-yl)-14-methylsulfanyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl]-methylamino]ethanol.

Molecular Properties

Compound Name2-[[7-(furan-2-yl)-14-methylsulfanyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl]-methylamino]ethanol
PubChem CID3786360
Molecular FormulaC20H20N4O2S2
Molecular Weight412.54 g/mol
Exact Mass412.10
IUPAC Name2-[[7-(furan-2-yl)-14-methylsulfanyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl]-methylamino]ethanol
SMILESCSc1nc(N(C)CCO)c2sc3nc(-c4ccco4)c4c(c3c2n1)CCC4
InChIInChI=1S/C20H20N4O2S2/c1-24(8-9-25)18-17-16(22-20(23-18)27-2)14-11-5-3-6-12(11)15(21-19(14)28-17)13-7-4-10-26-13/h4,7,10,25H,3,5-6,8-9H2,1-2H3
InChIKeyDTGWISQJUROIQD-UHFFFAOYSA-N
XLogP4.14
TPSA75.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[[7-(furan-2-yl)-14-methylsulfanyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl]-methylamino]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[7-(furan-2-yl)-14-methylsulfanyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl]-methylamino]ethanol?
The IUPAC name of 2-[[7-(furan-2-yl)-14-methylsulfanyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl]-methylamino]ethanol (CID 3786360) is 2-[[7-(furan-2-yl)-14-methylsulfanyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl]-methylamino]ethanol.
What is the SMILES notation for 2-[[7-(furan-2-yl)-14-methylsulfanyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl]-methylamino]ethanol?
The canonical SMILES for 2-[[7-(furan-2-yl)-14-methylsulfanyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl]-methylamino]ethanol is CSc1nc(N(C)CCO)c2sc3nc(-c4ccco4)c4c(c3c2n1)CCC4.
What is the InChIKey of 2-[[7-(furan-2-yl)-14-methylsulfanyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl]-methylamino]ethanol?
The InChIKey is DTGWISQJUROIQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2S2/c1-24(8-9-25)18-17-16(22-20(23-18)27-2)14-11-5-3-6-12(11)15(21-19(14)28-17)13-7-4-10-26-13/h4,7,10,25H,3,5-6,8-9H2,1-2H3.
What are the key properties of 2-[[7-(furan-2-yl)-14-methylsulfanyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl]-methylamino]ethanol?
2-[[7-(furan-2-yl)-14-methylsulfanyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl]-methylamino]ethanol has a molecular weight of 412.54 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-(furan-2-yl)-14-methylsulfanyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl]-methylamino]ethanol is sourced from PubChem (CID 3786360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).