3-(3-naphthalen-1-yloxypropyl)-9-oxo-9λ4-thia-1-azatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-2-carboxylic acid

C25H23NO4S — CID 118737147

IUPAC3-(3-naphthalen-1-yloxypropyl)-9-oxo-9λ4-thia-1-azatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-2-carboxylic acid
SMILESO=C(O)c1c(CCCOc2cccc3ccccc23)c2cccc3c2n1CCCS3=O
InChIInChI=1S/C25H23NO4S/c27-25(28)24-20(19-10-4-13-22-23(19)26(24)14-6-16-31(22)29)11-5-15-30-21-12-3-8-17-7-1-2-9-18(17)21/h1-4,7-10,12-13H,5-6,11,14-16H2,(H,27,28)
InChIKeyRWBITVLVWMQUOJ-UHFFFAOYSA-N
MW433.53 g/mol
LogP5.02
Rot. Bonds6

About 3-(3-naphthalen-1-yloxypropyl)-9-oxo-9λ4-thia-1-azatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-2-carboxylic acid

3-(3-naphthalen-1-yloxypropyl)-9-oxo-9λ4-thia-1-azatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-2-carboxylic acid (PubChem CID 118737147) has the molecular formula C25H23NO4S and a molecular weight of 433.53 g/mol. Its IUPAC name is 3-(3-naphthalen-1-yloxypropyl)-9-oxo-9λ4-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-oxo-9λ4-thia-1-azatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-2-carboxylic acid
PubChem CID118737147
Molecular FormulaC25H23NO4S
Molecular Weight433.53 g/mol
Exact Mass433.13
IUPAC Name3-(3-naphthalen-1-yloxypropyl)-9-oxo-9λ4-thia-1-azatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-2-carboxylic acid
SMILESO=C(O)c1c(CCCOc2cccc3ccccc23)c2cccc3c2n1CCCS3=O
InChIInChI=1S/C25H23NO4S/c27-25(28)24-20(19-10-4-13-22-23(19)26(24)14-6-16-31(22)29)11-5-15-30-21-12-3-8-17-7-1-2-9-18(17)21/h1-4,7-10,12-13H,5-6,11,14-16H2,(H,27,28)
InChIKeyRWBITVLVWMQUOJ-UHFFFAOYSA-N
XLogP5.02
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.53
LogP ≤ 55.02
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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Related Compounds

1-[3-(Naphthalen-1-Yloxy)propyl]-5,6-Dihydro-4h-Pyrrolo[3,2,1-Ij]quinoline-2-Carboxylic Acid
CID 91754241
1-Methyl-3-[3-(1-naphthalenyloxy)propyl]-1h-indole-2-carboxylic acid
CID 25100590
1-[3-(1-Naphthalenyloxy)propyl]-1h-indole-2-carboxylic acid
CID 67316207
1-Benzyl-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid
CID 71545828
3-(3-Naphthalen-1-yloxypropyl)-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylic acid
CID 118737143
3-(3-Naphthalen-1-yloxypropyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylic acid
CID 118737144
3-(3-Naphthalen-1-yloxypropyl)-9,9-dioxo-9lambda6-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylic acid
CID 118737145
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
3-(3-Naphthalen-1-yloxypropyl)-9,9-dioxo-9lambda6-thia-1-azatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-2-carboxylic acid
CID 118737148
6-(3-((5,6,7,8-Tetrahydronaphthalen-1-yl)oxy)propyl)-2,3-dihydro-[1,4]thiazino[2,3,4-hi]indole-5-carboxylic acid
CID 118737149
6-(3-((4-Chloronaphthalen-1-yl)oxy)propyl)-2,3-dihydro-[1,4]thiazino[2,3,4-hi]indole-5-carboxylic acid
CID 118737150
6-(3-((5,6,7,8-Tetrahydronaphthalen-2-yl)oxy)propyl)-2,3-dihydro-[1,4]thiazino[2,3,4-hi]indole-5-carboxylic acid
CID 118737151

Frequently Asked Questions

What is the IUPAC name of 3-(3-naphthalen-1-yloxypropyl)-9-oxo-9λ4-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-oxo-9λ4-thia-1-azatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-2-carboxylic acid (CID 118737147) is 3-(3-naphthalen-1-yloxypropyl)-9-oxo-9λ4-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-oxo-9λ4-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-oxo-9λ4-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=O.
What is the InChIKey of 3-(3-naphthalen-1-yloxypropyl)-9-oxo-9λ4-thia-1-azatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-2-carboxylic acid?
The InChIKey is RWBITVLVWMQUOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO4S/c27-25(28)24-20(19-10-4-13-22-23(19)26(24)14-6-16-31(22)29)11-5-15-30-21-12-3-8-17-7-1-2-9-18(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-oxo-9λ4-thia-1-azatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-2-carboxylic acid?
3-(3-naphthalen-1-yloxypropyl)-9-oxo-9λ4-thia-1-azatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-2-carboxylic acid has a molecular weight of 433.53 g/mol, XLogP of 5.02, 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-oxo-9λ4-thia-1-azatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-2-carboxylic acid is sourced from PubChem (CID 118737147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).