(10E)-10-[(3-ethoxy-2-methoxyphenyl)methylidene]-5-ethyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one

C21H22N2O3S — CID 8814686

About (10E)-10-[(3-ethoxy-2-methoxyphenyl)methylidene]-5-ethyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one

(10E)-10-[(3-ethoxy-2-methoxyphenyl)methylidene]-5-ethyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one (PubChem CID 8814686) has the molecular formula C21H22N2O3S and a molecular weight of 382.49 g/mol. Its IUPAC name is (10E)-10-[(3-ethoxy-2-methoxyphenyl)methylidene]-5-ethyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one.

Molecular Properties

• Compound Name: (10E)-10-[(3-ethoxy-2-methoxyphenyl)methylidene]-5-ethyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
• PubChem CID: 8814686
• Molecular Formula: C21H22N2O3S
• Molecular Weight: 382.49 g/mol
• Exact Mass: 382.14
• IUPAC Name: (10E)-10-[(3-ethoxy-2-methoxyphenyl)methylidene]-5-ethyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
• SMILES: CCOc1cccc(/C=C2\CCn3c2nc2sc(CC)cc2c3=O)c1OC
• InChI: InChI=1S/C21H22N2O3S/c1-4-15-12-16-20(27-15)22-19-14(9-10-23(19)21(16)24)11-13-7-6-8-17(26-5-2)18(13)25-3/h6-8,11-12H,4-5,9-10H2,1-3H3/b14-11+
• InChIKey: ZJLHZYIOEBNRIS-SDNWHVSQSA-N
• XLogP: 4.37
• TPSA: 53.35 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	382.49
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (10E)-10-[(3-ethoxy-2-methoxyphenyl)methylidene]-5-ethyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one?

The IUPAC name of (10E)-10-[(3-ethoxy-2-methoxyphenyl)methylidene]-5-ethyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one (CID 8814686) is (10E)-10-[(3-ethoxy-2-methoxyphenyl)methylidene]-5-ethyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one.

What is the SMILES notation for (10E)-10-[(3-ethoxy-2-methoxyphenyl)methylidene]-5-ethyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one?

The canonical SMILES for (10E)-10-[(3-ethoxy-2-methoxyphenyl)methylidene]-5-ethyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one is CCOc1cccc(/C=C2\CCn3c2nc2sc(CC)cc2c3=O)c1OC.

What is the InChIKey of (10E)-10-[(3-ethoxy-2-methoxyphenyl)methylidene]-5-ethyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one?

The InChIKey is ZJLHZYIOEBNRIS-SDNWHVSQSA-N. The full InChI is InChI=1S/C21H22N2O3S/c1-4-15-12-16-20(27-15)22-19-14(9-10-23(19)21(16)24)11-13-7-6-8-17(26-5-2)18(13)25-3/h6-8,11-12H,4-5,9-10H2,1-3H3/b14-11+.

What are the key properties of (10E)-10-[(3-ethoxy-2-methoxyphenyl)methylidene]-5-ethyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one?

(10E)-10-[(3-ethoxy-2-methoxyphenyl)methylidene]-5-ethyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one has a molecular weight of 382.49 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (10E)-10-[(3-ethoxy-2-methoxyphenyl)methylidene]-5-ethyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one is sourced from PubChem (CID 8814686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).