3-[3-(4-chloronaphthalen-1-yl)oxypropyl]-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylic acid

C24H20ClNO3S — CID 118737150

IUPAC3-[3-(4-chloronaphthalen-1-yl)oxypropyl]-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylic acid
SMILESO=C(O)c1c(CCCOc2ccc(Cl)c3ccccc23)c2cccc3c2n1CCS3
InChIInChI=1S/C24H20ClNO3S/c25-19-10-11-20(16-6-2-1-5-15(16)19)29-13-4-8-18-17-7-3-9-21-22(17)26(12-14-30-21)23(18)24(27)28/h1-3,5-7,9-11H,4,8,12-14H2,(H,27,28)
InChIKeySPYVTODDKXWTQY-UHFFFAOYSA-N
MW437.95 g/mol
LogP6.26
Rot. Bonds6

About 3-[3-(4-chloronaphthalen-1-yl)oxypropyl]-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylic acid

3-[3-(4-chloronaphthalen-1-yl)oxypropyl]-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylic acid (PubChem CID 118737150) has the molecular formula C24H20ClNO3S and a molecular weight of 437.95 g/mol. Its IUPAC name is 3-[3-(4-chloronaphthalen-1-yl)oxypropyl]-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-chloronaphthalen-1-yl)oxypropyl]-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylic acid
PubChem CID118737150
Molecular FormulaC24H20ClNO3S
Molecular Weight437.95 g/mol
Exact Mass437.09
IUPAC Name3-[3-(4-chloronaphthalen-1-yl)oxypropyl]-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylic acid
SMILESO=C(O)c1c(CCCOc2ccc(Cl)c3ccccc23)c2cccc3c2n1CCS3
InChIInChI=1S/C24H20ClNO3S/c25-19-10-11-20(16-6-2-1-5-15(16)19)29-13-4-8-18-17-7-3-9-21-22(17)26(12-14-30-21)23(18)24(27)28/h1-3,5-7,9-11H,4,8,12-14H2,(H,27,28)
InChIKeySPYVTODDKXWTQY-UHFFFAOYSA-N
XLogP6.26
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.95
LogP ≤ 56.26
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-chloronaphthalen-1-yl)oxypropyl]-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-[3-(Naphthalen-1-Yloxy)propyl]-5,6-Dihydro-4h-Pyrrolo[3,2,1-Ij]quinoline-2-Carboxylic Acid
CID 91754241
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-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-((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
6-(3-(4-Chloro-3,5-dimethylphenoxy)propyl)-2,3-dihydro-[1,4]thiazino[2,3,4-hi]indole-5-carboxylic acid
CID 118737153
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-chloronaphthalen-1-yl)oxypropyl]-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-chloronaphthalen-1-yl)oxypropyl]-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylic acid (CID 118737150) is 3-[3-(4-chloronaphthalen-1-yl)oxypropyl]-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-chloronaphthalen-1-yl)oxypropyl]-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-chloronaphthalen-1-yl)oxypropyl]-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylic acid is O=C(O)c1c(CCCOc2ccc(Cl)c3ccccc23)c2cccc3c2n1CCS3.
What is the InChIKey of 3-[3-(4-chloronaphthalen-1-yl)oxypropyl]-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylic acid?
The InChIKey is SPYVTODDKXWTQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClNO3S/c25-19-10-11-20(16-6-2-1-5-15(16)19)29-13-4-8-18-17-7-3-9-21-22(17)26(12-14-30-21)23(18)24(27)28/h1-3,5-7,9-11H,4,8,12-14H2,(H,27,28).
What are the key properties of 3-[3-(4-chloronaphthalen-1-yl)oxypropyl]-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylic acid?
3-[3-(4-chloronaphthalen-1-yl)oxypropyl]-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylic acid has a molecular weight of 437.95 g/mol, XLogP of 6.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-chloronaphthalen-1-yl)oxypropyl]-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylic acid is sourced from PubChem (CID 118737150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).