3-(2-naphthalen-1-yloxyethyl)-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylic acid

C23H19NO3S — CID 118737140

IUPAC3-(2-naphthalen-1-yloxyethyl)-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylic acid
SMILESO=C(O)c1c(CCOc2cccc3ccccc23)c2cccc3c2n1CCS3
InChIInChI=1S/C23H19NO3S/c25-23(26)22-18(17-8-4-10-20-21(17)24(22)12-14-28-20)11-13-27-19-9-3-6-15-5-1-2-7-16(15)19/h1-10H,11-14H2,(H,25,26)
InChIKeyIZEGKBIRXDMEQS-UHFFFAOYSA-N
MW389.48 g/mol
LogP5.22
Rot. Bonds5

About 3-(2-naphthalen-1-yloxyethyl)-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylic acid

3-(2-naphthalen-1-yloxyethyl)-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylic acid (PubChem CID 118737140) has the molecular formula C23H19NO3S and a molecular weight of 389.48 g/mol. Its IUPAC name is 3-(2-naphthalen-1-yloxyethyl)-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylic acid.

Molecular Properties

Compound Name3-(2-naphthalen-1-yloxyethyl)-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylic acid
PubChem CID118737140
Molecular FormulaC23H19NO3S
Molecular Weight389.48 g/mol
Exact Mass389.11
IUPAC Name3-(2-naphthalen-1-yloxyethyl)-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylic acid
SMILESO=C(O)c1c(CCOc2cccc3ccccc23)c2cccc3c2n1CCS3
InChIInChI=1S/C23H19NO3S/c25-23(26)22-18(17-8-4-10-20-21(17)24(22)12-14-28-20)11-13-27-19-9-3-6-15-5-1-2-7-16(15)19/h1-10H,11-14H2,(H,25,26)
InChIKeyIZEGKBIRXDMEQS-UHFFFAOYSA-N
XLogP5.22
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.48
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(2-naphthalen-1-yloxyethyl)-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2-naphthalen-1-yloxyethyl)-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylic acid?
The IUPAC name of 3-(2-naphthalen-1-yloxyethyl)-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylic acid (CID 118737140) is 3-(2-naphthalen-1-yloxyethyl)-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-(2-naphthalen-1-yloxyethyl)-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylic acid?
The canonical SMILES for 3-(2-naphthalen-1-yloxyethyl)-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylic acid is O=C(O)c1c(CCOc2cccc3ccccc23)c2cccc3c2n1CCS3.
What is the InChIKey of 3-(2-naphthalen-1-yloxyethyl)-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylic acid?
The InChIKey is IZEGKBIRXDMEQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO3S/c25-23(26)22-18(17-8-4-10-20-21(17)24(22)12-14-28-20)11-13-27-19-9-3-6-15-5-1-2-7-16(15)19/h1-10H,11-14H2,(H,25,26).
What are the key properties of 3-(2-naphthalen-1-yloxyethyl)-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylic acid?
3-(2-naphthalen-1-yloxyethyl)-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylic acid has a molecular weight of 389.48 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-naphthalen-1-yloxyethyl)-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylic acid is sourced from PubChem (CID 118737140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).