2-[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]amino]ethoxy]ethanol

C21H22N4O3S2 — CID 665043

IUPAC2-[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]amino]ethoxy]ethanol
SMILESCSc1nc(NCCOCCO)c2sc3nc(-c4ccco4)c4c(c3c2n1)CCC4
InChIInChI=1S/C21H22N4O3S2/c1-29-21-24-17-15-12-4-2-5-13(12)16(14-6-3-9-28-14)23-20(15)30-18(17)19(25-21)22-7-10-27-11-8-26/h3,6,9,26H,2,4-5,7-8,10-11H2,1H3,(H,22,24,25)
InChIKeyGKZXTQKXPBQGQS-UHFFFAOYSA-N
MW442.57 g/mol
LogP4.13
Rot. Bonds8

About 2-[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]amino]ethoxy]ethanol

2-[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]amino]ethoxy]ethanol (PubChem CID 665043) has the molecular formula C21H22N4O3S2 and a molecular weight of 442.57 g/mol. Its IUPAC name is 2-[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]amino]ethoxy]ethanol.

Molecular Properties

Compound Name2-[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]amino]ethoxy]ethanol
PubChem CID665043
Molecular FormulaC21H22N4O3S2
Molecular Weight442.57 g/mol
Exact Mass442.11
IUPAC Name2-[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]amino]ethoxy]ethanol
SMILESCSc1nc(NCCOCCO)c2sc3nc(-c4ccco4)c4c(c3c2n1)CCC4
InChIInChI=1S/C21H22N4O3S2/c1-29-21-24-17-15-12-4-2-5-13(12)16(14-6-3-9-28-14)23-20(15)30-18(17)19(25-21)22-7-10-27-11-8-26/h3,6,9,26H,2,4-5,7-8,10-11H2,1H3,(H,22,24,25)
InChIKeyGKZXTQKXPBQGQS-UHFFFAOYSA-N
XLogP4.13
TPSA93.30 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.57
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[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]amino]ethoxy]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[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]amino]ethoxy]ethanol?
The IUPAC name of 2-[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]amino]ethoxy]ethanol (CID 665043) is 2-[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]amino]ethoxy]ethanol.
What is the SMILES notation for 2-[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]amino]ethoxy]ethanol?
The canonical SMILES for 2-[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]amino]ethoxy]ethanol is CSc1nc(NCCOCCO)c2sc3nc(-c4ccco4)c4c(c3c2n1)CCC4.
What is the InChIKey of 2-[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]amino]ethoxy]ethanol?
The InChIKey is GKZXTQKXPBQGQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S2/c1-29-21-24-17-15-12-4-2-5-13(12)16(14-6-3-9-28-14)23-20(15)30-18(17)19(25-21)22-7-10-27-11-8-26/h3,6,9,26H,2,4-5,7-8,10-11H2,1H3,(H,22,24,25).
What are the key properties of 2-[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]amino]ethoxy]ethanol?
2-[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]amino]ethoxy]ethanol has a molecular weight of 442.57 g/mol, XLogP of 4.13, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[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]amino]ethoxy]ethanol is sourced from PubChem (CID 665043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).