2-[(14-methylsulfanyl-7-phenyl-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]ethanol

C21H20N4OS2 — CID 2001444

IUPAC2-[(14-methylsulfanyl-7-phenyl-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]ethanol
SMILESCSc1nc(NCCO)c2sc3nc(-c4ccccc4)c4c(c3c2n1)CCC4
InChIInChI=1S/C21H20N4OS2/c1-27-21-24-17-15-13-8-5-9-14(13)16(12-6-3-2-4-7-12)23-20(15)28-18(17)19(25-21)22-10-11-26/h2-4,6-7,26H,5,8-11H2,1H3,(H,22,24,25)
InChIKeyHISUGTCIQOGISZ-UHFFFAOYSA-N
MW408.55 g/mol
LogP4.52
Rot. Bonds5

About 2-[(14-methylsulfanyl-7-phenyl-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]ethanol

2-[(14-methylsulfanyl-7-phenyl-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]ethanol (PubChem CID 2001444) has the molecular formula C21H20N4OS2 and a molecular weight of 408.55 g/mol. Its IUPAC name is 2-[(14-methylsulfanyl-7-phenyl-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]ethanol.

Molecular Properties

Compound Name2-[(14-methylsulfanyl-7-phenyl-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]ethanol
PubChem CID2001444
Molecular FormulaC21H20N4OS2
Molecular Weight408.55 g/mol
Exact Mass408.11
IUPAC Name2-[(14-methylsulfanyl-7-phenyl-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]ethanol
SMILESCSc1nc(NCCO)c2sc3nc(-c4ccccc4)c4c(c3c2n1)CCC4
InChIInChI=1S/C21H20N4OS2/c1-27-21-24-17-15-13-8-5-9-14(13)16(12-6-3-2-4-7-12)23-20(15)28-18(17)19(25-21)22-10-11-26/h2-4,6-7,26H,5,8-11H2,1H3,(H,22,24,25)
InChIKeyHISUGTCIQOGISZ-UHFFFAOYSA-N
XLogP4.52
TPSA70.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.55
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[(14-methylsulfanyl-7-phenyl-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]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(14-methylsulfanyl-7-phenyl-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]ethanol?
The IUPAC name of 2-[(14-methylsulfanyl-7-phenyl-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]ethanol (CID 2001444) is 2-[(14-methylsulfanyl-7-phenyl-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]ethanol.
What is the SMILES notation for 2-[(14-methylsulfanyl-7-phenyl-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]ethanol?
The canonical SMILES for 2-[(14-methylsulfanyl-7-phenyl-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]ethanol is CSc1nc(NCCO)c2sc3nc(-c4ccccc4)c4c(c3c2n1)CCC4.
What is the InChIKey of 2-[(14-methylsulfanyl-7-phenyl-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]ethanol?
The InChIKey is HISUGTCIQOGISZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4OS2/c1-27-21-24-17-15-13-8-5-9-14(13)16(12-6-3-2-4-7-12)23-20(15)28-18(17)19(25-21)22-10-11-26/h2-4,6-7,26H,5,8-11H2,1H3,(H,22,24,25).
What are the key properties of 2-[(14-methylsulfanyl-7-phenyl-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]ethanol?
2-[(14-methylsulfanyl-7-phenyl-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]ethanol has a molecular weight of 408.55 g/mol, XLogP of 4.52, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(14-methylsulfanyl-7-phenyl-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]ethanol is sourced from PubChem (CID 2001444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).