4-amino-5-[(2-chlorophenoxy)methyl]-11-ethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

C18H19ClN4O2S — CID 2020981

About 4-amino-5-[(2-chlorophenoxy)methyl]-11-ethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

4-amino-5-[(2-chlorophenoxy)methyl]-11-ethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (PubChem CID 2020981) has the molecular formula C18H19ClN4O2S and a molecular weight of 390.90 g/mol. Its IUPAC name is 4-amino-5-[(2-chlorophenoxy)methyl]-11-ethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.

Molecular Properties

• Compound Name: 4-amino-5-[(2-chlorophenoxy)methyl]-11-ethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
• PubChem CID: 2020981
• Molecular Formula: C18H19ClN4O2S
• Molecular Weight: 390.90 g/mol
• Exact Mass: 390.09
• IUPAC Name: 4-amino-5-[(2-chlorophenoxy)methyl]-11-ethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
• SMILES: CCN1CCc2c(sc3nc(COc4ccccc4Cl)n(N)c(=O)c23)C1
• InChI: InChI=1S/C18H19ClN4O2S/c1-2-22-8-7-11-14(9-22)26-17-16(11)18(24)23(20)15(21-17)10-25-13-6-4-3-5-12(13)19/h3-6H,2,7-10,20H2,1H3
• InChIKey: ZIOFSRYAZYIEHQ-UHFFFAOYSA-N
• XLogP: 2.78
• TPSA: 73.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	390.90
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[(2-chlorophenoxy)methyl]-11-ethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?

The IUPAC name of 4-amino-5-[(2-chlorophenoxy)methyl]-11-ethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (CID 2020981) is 4-amino-5-[(2-chlorophenoxy)methyl]-11-ethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.

What is the SMILES notation for 4-amino-5-[(2-chlorophenoxy)methyl]-11-ethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?

The canonical SMILES for 4-amino-5-[(2-chlorophenoxy)methyl]-11-ethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is CCN1CCc2c(sc3nc(COc4ccccc4Cl)n(N)c(=O)c23)C1.

What is the InChIKey of 4-amino-5-[(2-chlorophenoxy)methyl]-11-ethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?

The InChIKey is ZIOFSRYAZYIEHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4O2S/c1-2-22-8-7-11-14(9-22)26-17-16(11)18(24)23(20)15(21-17)10-25-13-6-4-3-5-12(13)19/h3-6H,2,7-10,20H2,1H3.

What are the key properties of 4-amino-5-[(2-chlorophenoxy)methyl]-11-ethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?

4-amino-5-[(2-chlorophenoxy)methyl]-11-ethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one has a molecular weight of 390.90 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-[(2-chlorophenoxy)methyl]-11-ethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is sourced from PubChem (CID 2020981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).