2-[2-hydroxyethyl-(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

C23H24N4O2S2 — CID 2048391

About 2-[2-hydroxyethyl-(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-[2-hydroxyethyl-(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 2048391) has the molecular formula C23H24N4O2S2 and a molecular weight of 452.61 g/mol. Its IUPAC name is 2-[2-hydroxyethyl-(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 Name: 2-[2-hydroxyethyl-(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: 2048391
• Molecular Formula: C23H24N4O2S2
• Molecular Weight: 452.61 g/mol
• Exact Mass: 452.13
• IUPAC Name: 2-[2-hydroxyethyl-(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
• SMILES: CSc1nc(N(CCO)CCO)c2sc3nc(-c4ccccc4)c4c(c3c2n1)CCC4
• InChI: InChI=1S/C23H24N4O2S2/c1-30-23-25-19-17-15-8-5-9-16(15)18(14-6-3-2-4-7-14)24-22(17)31-20(19)21(26-23)27(10-12-28)11-13-29/h2-4,6-7,28-29H,5,8-13H2,1H3
• InChIKey: JXSRLHLWWYDLGJ-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 82.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.61
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxyethyl-(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-[2-hydroxyethyl-(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 2048391) is 2-[2-hydroxyethyl-(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-[2-hydroxyethyl-(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-[2-hydroxyethyl-(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(N(CCO)CCO)c2sc3nc(-c4ccccc4)c4c(c3c2n1)CCC4.

What is the InChIKey of 2-[2-hydroxyethyl-(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 JXSRLHLWWYDLGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O2S2/c1-30-23-25-19-17-15-8-5-9-16(15)18(14-6-3-2-4-7-14)24-22(17)31-20(19)21(26-23)27(10-12-28)11-13-29/h2-4,6-7,28-29H,5,8-13H2,1H3.

What are the key properties of 2-[2-hydroxyethyl-(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-[2-hydroxyethyl-(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 452.61 g/mol, XLogP of 3.91, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-hydroxyethyl-(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 2048391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).