3-(3-naphthalen-1-yloxypropyl)-9-thia-1-azatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-2-carboxylic acid

C25H23NO3S — CID 118737146

IUPAC3-(3-naphthalen-1-yloxypropyl)-9-thia-1-azatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-2-carboxylic acid
SMILESO=C(O)c1c(CCCOc2cccc3ccccc23)c2cccc3c2n1CCCS3
InChIInChI=1S/C25H23NO3S/c27-25(28)24-20(19-10-4-13-22-23(19)26(24)14-6-16-30-22)11-5-15-29-21-12-3-8-17-7-1-2-9-18(17)21/h1-4,7-10,12-13H,5-6,11,14-16H2,(H,27,28)
InChIKeyWLXWGKQBHKCGOD-UHFFFAOYSA-N
MW417.53 g/mol
LogP6.00
Rot. Bonds6

About 3-(3-naphthalen-1-yloxypropyl)-9-thia-1-azatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-2-carboxylic acid

3-(3-naphthalen-1-yloxypropyl)-9-thia-1-azatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-2-carboxylic acid (PubChem CID 118737146) has the molecular formula C25H23NO3S and a molecular weight of 417.53 g/mol. Its IUPAC name is 3-(3-naphthalen-1-yloxypropyl)-9-thia-1-azatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-2-carboxylic acid.

Molecular Properties

Compound Name3-(3-naphthalen-1-yloxypropyl)-9-thia-1-azatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-2-carboxylic acid
PubChem CID118737146
Molecular FormulaC25H23NO3S
Molecular Weight417.53 g/mol
Exact Mass417.14
IUPAC Name3-(3-naphthalen-1-yloxypropyl)-9-thia-1-azatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-2-carboxylic acid
SMILESO=C(O)c1c(CCCOc2cccc3ccccc23)c2cccc3c2n1CCCS3
InChIInChI=1S/C25H23NO3S/c27-25(28)24-20(19-10-4-13-22-23(19)26(24)14-6-16-30-22)11-5-15-29-21-12-3-8-17-7-1-2-9-18(17)21/h1-4,7-10,12-13H,5-6,11,14-16H2,(H,27,28)
InChIKeyWLXWGKQBHKCGOD-UHFFFAOYSA-N
XLogP6.00
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.53
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-naphthalen-1-yloxypropyl)-9-thia-1-azatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-2-carboxylic acid?
The IUPAC name of 3-(3-naphthalen-1-yloxypropyl)-9-thia-1-azatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-2-carboxylic acid (CID 118737146) is 3-(3-naphthalen-1-yloxypropyl)-9-thia-1-azatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-2-carboxylic acid.
What is the SMILES notation for 3-(3-naphthalen-1-yloxypropyl)-9-thia-1-azatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-2-carboxylic acid?
The canonical SMILES for 3-(3-naphthalen-1-yloxypropyl)-9-thia-1-azatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-2-carboxylic acid is O=C(O)c1c(CCCOc2cccc3ccccc23)c2cccc3c2n1CCCS3.
What is the InChIKey of 3-(3-naphthalen-1-yloxypropyl)-9-thia-1-azatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-2-carboxylic acid?
The InChIKey is WLXWGKQBHKCGOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO3S/c27-25(28)24-20(19-10-4-13-22-23(19)26(24)14-6-16-30-22)11-5-15-29-21-12-3-8-17-7-1-2-9-18(17)21/h1-4,7-10,12-13H,5-6,11,14-16H2,(H,27,28).
What are the key properties of 3-(3-naphthalen-1-yloxypropyl)-9-thia-1-azatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-2-carboxylic acid?
3-(3-naphthalen-1-yloxypropyl)-9-thia-1-azatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-2-carboxylic acid has a molecular weight of 417.53 g/mol, XLogP of 6.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-naphthalen-1-yloxypropyl)-9-thia-1-azatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-2-carboxylic acid is sourced from PubChem (CID 118737146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).