12-ethyl-11-methyl-4-[5-[(4-propylphenoxy)methyl]furan-2-yl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

C24H24N4O2S — CID 19583870

About 12-ethyl-11-methyl-4-[5-[(4-propylphenoxy)methyl]furan-2-yl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

12-ethyl-11-methyl-4-[5-[(4-propylphenoxy)methyl]furan-2-yl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (PubChem CID 19583870) has the molecular formula C24H24N4O2S and a molecular weight of 432.55 g/mol. Its IUPAC name is 12-ethyl-11-methyl-4-[5-[(4-propylphenoxy)methyl]furan-2-yl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.

Molecular Properties

• Compound Name: 12-ethyl-11-methyl-4-[5-[(4-propylphenoxy)methyl]furan-2-yl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
• PubChem CID: 19583870
• Molecular Formula: C24H24N4O2S
• Molecular Weight: 432.55 g/mol
• Exact Mass: 432.16
• IUPAC Name: 12-ethyl-11-methyl-4-[5-[(4-propylphenoxy)methyl]furan-2-yl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
• SMILES: CCCc1ccc(OCc2ccc(-c3nc4c5c(CC)c(C)sc5ncn4n3)o2)cc1
• InChI: InChI=1S/C24H24N4O2S/c1-4-6-16-7-9-17(10-8-16)29-13-18-11-12-20(30-18)22-26-23-21-19(5-2)15(3)31-24(21)25-14-28(23)27-22/h7-12,14H,4-6,13H2,1-3H3
• InChIKey: KHXGDIHTGQPEPZ-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 65.45 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.55
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 12-ethyl-11-methyl-4-[5-[(4-propylphenoxy)methyl]furan-2-yl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?

The IUPAC name of 12-ethyl-11-methyl-4-[5-[(4-propylphenoxy)methyl]furan-2-yl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (CID 19583870) is 12-ethyl-11-methyl-4-[5-[(4-propylphenoxy)methyl]furan-2-yl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.

What is the SMILES notation for 12-ethyl-11-methyl-4-[5-[(4-propylphenoxy)methyl]furan-2-yl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?

The canonical SMILES for 12-ethyl-11-methyl-4-[5-[(4-propylphenoxy)methyl]furan-2-yl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is CCCc1ccc(OCc2ccc(-c3nc4c5c(CC)c(C)sc5ncn4n3)o2)cc1.

What is the InChIKey of 12-ethyl-11-methyl-4-[5-[(4-propylphenoxy)methyl]furan-2-yl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?

The InChIKey is KHXGDIHTGQPEPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O2S/c1-4-6-16-7-9-17(10-8-16)29-13-18-11-12-20(30-18)22-26-23-21-19(5-2)15(3)31-24(21)25-14-28(23)27-22/h7-12,14H,4-6,13H2,1-3H3.

What are the key properties of 12-ethyl-11-methyl-4-[5-[(4-propylphenoxy)methyl]furan-2-yl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?

12-ethyl-11-methyl-4-[5-[(4-propylphenoxy)methyl]furan-2-yl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene has a molecular weight of 432.55 g/mol, XLogP of 6.00, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 12-ethyl-11-methyl-4-[5-[(4-propylphenoxy)methyl]furan-2-yl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is sourced from PubChem (CID 19583870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).