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

C22H22ClNO3S — CID 118737153

IUPAC3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylic acid
SMILESCc1cc(OCCCc2c(C(=O)O)n3c4c(cccc24)SCC3)cc(C)c1Cl
InChIInChI=1S/C22H22ClNO3S/c1-13-11-15(12-14(2)19(13)23)27-9-4-6-17-16-5-3-7-18-20(16)24(8-10-28-18)21(17)22(25)26/h3,5,7,11-12H,4,6,8-10H2,1-2H3,(H,25,26)
InChIKeyNZEFYOHVASXLPS-UHFFFAOYSA-N
MW415.94 g/mol
LogP5.73
Rot. Bonds6

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

3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylic acid (PubChem CID 118737153) has the molecular formula C22H22ClNO3S and a molecular weight of 415.94 g/mol. Its IUPAC name is 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylic acid.

Molecular Properties

Compound Name3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylic acid
PubChem CID118737153
Molecular FormulaC22H22ClNO3S
Molecular Weight415.94 g/mol
Exact Mass415.10
IUPAC Name3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylic acid
SMILESCc1cc(OCCCc2c(C(=O)O)n3c4c(cccc24)SCC3)cc(C)c1Cl
InChIInChI=1S/C22H22ClNO3S/c1-13-11-15(12-14(2)19(13)23)27-9-4-6-17-16-5-3-7-18-20(16)24(8-10-28-18)21(17)22(25)26/h3,5,7,11-12H,4,6,8-10H2,1-2H3,(H,25,26)
InChIKeyNZEFYOHVASXLPS-UHFFFAOYSA-N
XLogP5.73
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.94
LogP ≤ 55.73
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

3-(3-(4-chloro-3,5-dimethylphenoxy)propyl)-1-methyl-1H-indole-2-carboxylic acid
CID 71545826
6-chloro-3-(3-(4-chloro-3,5-dimethylphenoxy)propyl)-1-methyl-1H-indole-2-carboxylic acid
CID 71545827
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)-9,9-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-oxo-9lambda4-thia-1-azatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-2-carboxylic acid
CID 118737147
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
6-(3-(4-Chloro-3-methylphenoxy)propyl)-2,3-dihydro-[1,4]thiazino[2,3,4-hi]indole-5-carboxylic acid
CID 118737152
1-(3-(4-chloro-3,5-dimethylphenoxy)propyl)-5,6-dihydro-4H-pyrrolo[3,2,1-ij]quinoline-2-carboxylic acid
CID 118737154

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-chloro-3,5-dimethylphenoxy)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-(4-chloro-3,5-dimethylphenoxy)propyl]-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylic acid (CID 118737153) is 3-[3-(4-chloro-3,5-dimethylphenoxy)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-(4-chloro-3,5-dimethylphenoxy)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-(4-chloro-3,5-dimethylphenoxy)propyl]-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylic acid is Cc1cc(OCCCc2c(C(=O)O)n3c4c(cccc24)SCC3)cc(C)c1Cl.
What is the InChIKey of 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylic acid?
The InChIKey is NZEFYOHVASXLPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClNO3S/c1-13-11-15(12-14(2)19(13)23)27-9-4-6-17-16-5-3-7-18-20(16)24(8-10-28-18)21(17)22(25)26/h3,5,7,11-12H,4,6,8-10H2,1-2H3,(H,25,26).
What are the key properties of 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylic acid?
3-[3-(4-chloro-3,5-dimethylphenoxy)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 415.94 g/mol, XLogP of 5.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-chloro-3,5-dimethylphenoxy)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 118737153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).