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

C21H20ClNO3S — CID 118737152

IUPAC3-[3-(4-chloro-3-methylphenoxy)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)ccc1Cl
InChIInChI=1S/C21H20ClNO3S/c1-13-12-14(7-8-17(13)22)26-10-3-5-16-15-4-2-6-18-19(15)23(9-11-27-18)20(16)21(24)25/h2,4,6-8,12H,3,5,9-11H2,1H3,(H,24,25)
InChIKeyXWIOEODLFVLVCY-UHFFFAOYSA-N
MW401.92 g/mol
LogP5.42
Rot. Bonds6

About 3-[3-(4-chloro-3-methylphenoxy)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-methylphenoxy)propyl]-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylic acid (PubChem CID 118737152) has the molecular formula C21H20ClNO3S and a molecular weight of 401.92 g/mol. Its IUPAC name is 3-[3-(4-chloro-3-methylphenoxy)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-methylphenoxy)propyl]-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylic acid
PubChem CID118737152
Molecular FormulaC21H20ClNO3S
Molecular Weight401.92 g/mol
Exact Mass401.09
IUPAC Name3-[3-(4-chloro-3-methylphenoxy)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)ccc1Cl
InChIInChI=1S/C21H20ClNO3S/c1-13-12-14(7-8-17(13)22)26-10-3-5-16-15-4-2-6-18-19(15)23(9-11-27-18)20(16)21(24)25/h2,4,6-8,12H,3,5,9-11H2,1H3,(H,24,25)
InChIKeyXWIOEODLFVLVCY-UHFFFAOYSA-N
XLogP5.42
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.92
LogP ≤ 55.42
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'}

Analyze 3-[3-(4-chloro-3-methylphenoxy)propyl]-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

Related Compounds

1-(4-Chloro-benzyl)-4-methyl-6-(5-phenyl-pyridin-2-ylmethoxy)-4,5-dihydro-1H-3-thia-1-aza-acenaphthylene-2-carboxylic acid
CID 14980593
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-3,5-dimethylphenoxy)propyl)-2,3-dihydro-[1,4]thiazino[2,3,4-hi]indole-5-carboxylic acid
CID 118737153

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-chloro-3-methylphenoxy)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-methylphenoxy)propyl]-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylic acid (CID 118737152) is 3-[3-(4-chloro-3-methylphenoxy)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-methylphenoxy)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-methylphenoxy)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)ccc1Cl.
What is the InChIKey of 3-[3-(4-chloro-3-methylphenoxy)propyl]-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylic acid?
The InChIKey is XWIOEODLFVLVCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClNO3S/c1-13-12-14(7-8-17(13)22)26-10-3-5-16-15-4-2-6-18-19(15)23(9-11-27-18)20(16)21(24)25/h2,4,6-8,12H,3,5,9-11H2,1H3,(H,24,25).
What are the key properties of 3-[3-(4-chloro-3-methylphenoxy)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-methylphenoxy)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 401.92 g/mol, XLogP of 5.42, 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-methylphenoxy)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 118737152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).