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]-(2-hydroxyethyl)amino]ethanol

C21H22N4O3S2 — CID 665142

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]-(2-hydroxyethyl)amino]ethanol
SMILESCSc1nc(N(CCO)CCO)c2sc3nc(-c4ccco4)c4c(c3c2n1)CCC4
InChIInChI=1S/C21H22N4O3S2/c1-29-21-23-17-15-12-4-2-5-13(12)16(14-6-3-11-28-14)22-20(15)30-18(17)19(24-21)25(7-9-26)8-10-27/h3,6,11,26-27H,2,4-5,7-10H2,1H3
InChIKeyFFTCERLLXSWOKT-UHFFFAOYSA-N
MW442.57 g/mol
LogP3.50
Rot. Bonds7

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]-(2-hydroxyethyl)amino]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]-(2-hydroxyethyl)amino]ethanol (PubChem CID 665142) has the molecular formula C21H22N4O3S2 and a molecular weight of 442.57 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]-(2-hydroxyethyl)amino]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]-(2-hydroxyethyl)amino]ethanol
PubChem CID665142
Molecular FormulaC21H22N4O3S2
Molecular Weight442.57 g/mol
Exact Mass442.11
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]-(2-hydroxyethyl)amino]ethanol
SMILESCSc1nc(N(CCO)CCO)c2sc3nc(-c4ccco4)c4c(c3c2n1)CCC4
InChIInChI=1S/C21H22N4O3S2/c1-29-21-23-17-15-12-4-2-5-13(12)16(14-6-3-11-28-14)22-20(15)30-18(17)19(24-21)25(7-9-26)8-10-27/h3,6,11,26-27H,2,4-5,7-10H2,1H3
InChIKeyFFTCERLLXSWOKT-UHFFFAOYSA-N
XLogP3.50
TPSA95.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.57
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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]-(2-hydroxyethyl)amino]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]-(2-hydroxyethyl)amino]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]-(2-hydroxyethyl)amino]ethanol (CID 665142) 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]-(2-hydroxyethyl)amino]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]-(2-hydroxyethyl)amino]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]-(2-hydroxyethyl)amino]ethanol is CSc1nc(N(CCO)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]-(2-hydroxyethyl)amino]ethanol?
The InChIKey is FFTCERLLXSWOKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S2/c1-29-21-23-17-15-12-4-2-5-13(12)16(14-6-3-11-28-14)22-20(15)30-18(17)19(24-21)25(7-9-26)8-10-27/h3,6,11,26-27H,2,4-5,7-10H2,1H3.
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]-(2-hydroxyethyl)amino]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]-(2-hydroxyethyl)amino]ethanol has a molecular weight of 442.57 g/mol, XLogP of 3.50, 7 rotatable bonds, 2 hydrogen bond donors, and 9 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]-(2-hydroxyethyl)amino]ethanol is sourced from PubChem (CID 665142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).