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

C23H24ClNO3S — CID 118737156

IUPAC3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-9-thia-1-azatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-2-carboxylic acid
SMILESCc1cc(OCCCc2c(C(=O)O)n3c4c(cccc24)SCCC3)cc(C)c1Cl
InChIInChI=1S/C23H24ClNO3S/c1-14-12-16(13-15(2)20(14)24)28-10-4-7-18-17-6-3-8-19-21(17)25(9-5-11-29-19)22(18)23(26)27/h3,6,8,12-13H,4-5,7,9-11H2,1-2H3,(H,26,27)
InChIKeyVTXXZVJSZRWWRU-UHFFFAOYSA-N
MW429.97 g/mol
LogP6.12
Rot. Bonds6

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

3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-9-thia-1-azatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-2-carboxylic acid (PubChem CID 118737156) has the molecular formula C23H24ClNO3S and a molecular weight of 429.97 g/mol. Its IUPAC name is 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-9-thia-1-azatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-2-carboxylic acid.

Molecular Properties

Compound Name3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-9-thia-1-azatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-2-carboxylic acid
PubChem CID118737156
Molecular FormulaC23H24ClNO3S
Molecular Weight429.97 g/mol
Exact Mass429.12
IUPAC Name3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-9-thia-1-azatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-2-carboxylic acid
SMILESCc1cc(OCCCc2c(C(=O)O)n3c4c(cccc24)SCCC3)cc(C)c1Cl
InChIInChI=1S/C23H24ClNO3S/c1-14-12-16(13-15(2)20(14)24)28-10-4-7-18-17-6-3-8-19-21(17)25(9-5-11-29-19)22(18)23(26)27/h3,6,8,12-13H,4-5,7,9-11H2,1-2H3,(H,26,27)
InChIKeyVTXXZVJSZRWWRU-UHFFFAOYSA-N
XLogP6.12
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.97
LogP ≤ 56.12
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-(4-chloro-3,5-dimethylphenoxy)propyl]-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-(4-chloro-3,5-dimethylphenoxy)propyl]-9-thia-1-azatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-2-carboxylic acid (CID 118737156) is 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-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-(4-chloro-3,5-dimethylphenoxy)propyl]-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-(4-chloro-3,5-dimethylphenoxy)propyl]-9-thia-1-azatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-2-carboxylic acid is Cc1cc(OCCCc2c(C(=O)O)n3c4c(cccc24)SCCC3)cc(C)c1Cl.
What is the InChIKey of 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-9-thia-1-azatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-2-carboxylic acid?
The InChIKey is VTXXZVJSZRWWRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClNO3S/c1-14-12-16(13-15(2)20(14)24)28-10-4-7-18-17-6-3-8-19-21(17)25(9-5-11-29-19)22(18)23(26)27/h3,6,8,12-13H,4-5,7,9-11H2,1-2H3,(H,26,27).
What are the key properties of 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-9-thia-1-azatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-2-carboxylic acid?
3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-9-thia-1-azatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-2-carboxylic acid has a molecular weight of 429.97 g/mol, XLogP of 6.12, 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[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-2-carboxylic acid is sourced from PubChem (CID 118737156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).