3-[3-(5,6,7,8-tetrahydronaphthalen-2-yloxy)propyl]-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylic acid

C24H25NO3S — CID 118737151

About 3-[3-(5,6,7,8-tetrahydronaphthalen-2-yloxy)propyl]-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylic acid

3-[3-(5,6,7,8-tetrahydronaphthalen-2-yloxy)propyl]-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylic acid (PubChem CID 118737151) has the molecular formula C24H25NO3S and a molecular weight of 407.54 g/mol. Its IUPAC name is 3-[3-(5,6,7,8-tetrahydronaphthalen-2-yloxy)propyl]-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[3-(5,6,7,8-tetrahydronaphthalen-2-yloxy)propyl]-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylic acid
• PubChem CID: 118737151
• Molecular Formula: C24H25NO3S
• Molecular Weight: 407.54 g/mol
• Exact Mass: 407.16
• IUPAC Name: 3-[3-(5,6,7,8-tetrahydronaphthalen-2-yloxy)propyl]-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylic acid
• SMILES: O=C(O)c1c(CCCOc2ccc3c(c2)CCCC3)c2cccc3c2n1CCS3
• InChI: InChI=1S/C24H25NO3S/c26-24(27)23-20(19-7-3-9-21-22(19)25(23)12-14-29-21)8-4-13-28-18-11-10-16-5-1-2-6-17(16)15-18/h3,7,9-11,15H,1-2,4-6,8,12-14H2,(H,26,27)
• InChIKey: HASLVVNHEHIJPI-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 51.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	407.54
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-(5,6,7,8-tetrahydronaphthalen-2-yloxy)propyl]-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylic acid?

The IUPAC name of 3-[3-(5,6,7,8-tetrahydronaphthalen-2-yloxy)propyl]-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylic acid (CID 118737151) is 3-[3-(5,6,7,8-tetrahydronaphthalen-2-yloxy)propyl]-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylic acid.

What is the SMILES notation for 3-[3-(5,6,7,8-tetrahydronaphthalen-2-yloxy)propyl]-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylic acid?

The canonical SMILES for 3-[3-(5,6,7,8-tetrahydronaphthalen-2-yloxy)propyl]-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylic acid is O=C(O)c1c(CCCOc2ccc3c(c2)CCCC3)c2cccc3c2n1CCS3.

What is the InChIKey of 3-[3-(5,6,7,8-tetrahydronaphthalen-2-yloxy)propyl]-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylic acid?

The InChIKey is HASLVVNHEHIJPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO3S/c26-24(27)23-20(19-7-3-9-21-22(19)25(23)12-14-29-21)8-4-13-28-18-11-10-16-5-1-2-6-17(16)15-18/h3,7,9-11,15H,1-2,4-6,8,12-14H2,(H,26,27).

What are the key properties of 3-[3-(5,6,7,8-tetrahydronaphthalen-2-yloxy)propyl]-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylic acid?

3-[3-(5,6,7,8-tetrahydronaphthalen-2-yloxy)propyl]-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylic acid has a molecular weight of 407.54 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(5,6,7,8-tetrahydronaphthalen-2-yloxy)propyl]-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylic acid is sourced from PubChem (CID 118737151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).