6,6-dimethyl-2-[2-(5-phenyl-1,3-thiazol-2-yl)ethynyl]-7,8-dihydro-5H-quinoline-5-carbaldehyde

C23H20N2OS — CID 174543279

IUPAC6,6-dimethyl-2-[2-(5-phenyl-1,3-thiazol-2-yl)ethynyl]-7,8-dihydro-5H-quinoline-5-carbaldehyde
SMILESCC1(C)CCc2nc(C#Cc3ncc(-c4ccccc4)s3)ccc2C1C=O
InChIInChI=1S/C23H20N2OS/c1-23(2)13-12-20-18(19(23)15-26)10-8-17(25-20)9-11-22-24-14-21(27-22)16-6-4-3-5-7-16/h3-8,10,14-15,19H,12-13H2,1-2H3
InChIKeyTXPWWXUYXQBRAR-UHFFFAOYSA-N
MW372.49 g/mol
LogP4.86
Rot. Bonds2

About 6,6-dimethyl-2-[2-(5-phenyl-1,3-thiazol-2-yl)ethynyl]-7,8-dihydro-5H-quinoline-5-carbaldehyde

6,6-dimethyl-2-[2-(5-phenyl-1,3-thiazol-2-yl)ethynyl]-7,8-dihydro-5H-quinoline-5-carbaldehyde (PubChem CID 174543279) has the molecular formula C23H20N2OS and a molecular weight of 372.49 g/mol. Its IUPAC name is 6,6-dimethyl-2-[2-(5-phenyl-1,3-thiazol-2-yl)ethynyl]-7,8-dihydro-5H-quinoline-5-carbaldehyde.

Molecular Properties

Compound Name6,6-dimethyl-2-[2-(5-phenyl-1,3-thiazol-2-yl)ethynyl]-7,8-dihydro-5H-quinoline-5-carbaldehyde
PubChem CID174543279
Molecular FormulaC23H20N2OS
Molecular Weight372.49 g/mol
Exact Mass372.13
IUPAC Name6,6-dimethyl-2-[2-(5-phenyl-1,3-thiazol-2-yl)ethynyl]-7,8-dihydro-5H-quinoline-5-carbaldehyde
SMILESCC1(C)CCc2nc(C#Cc3ncc(-c4ccccc4)s3)ccc2C1C=O
InChIInChI=1S/C23H20N2OS/c1-23(2)13-12-20-18(19(23)15-26)10-8-17(25-20)9-11-22-24-14-21(27-22)16-6-4-3-5-7-16/h3-8,10,14-15,19H,12-13H2,1-2H3
InChIKeyTXPWWXUYXQBRAR-UHFFFAOYSA-N
XLogP4.86
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 6,6-dimethyl-2-[2-(5-phenyl-1,3-thiazol-2-yl)ethynyl]-7,8-dihydro-5H-quinoline-5-carbaldehyde with MolForge

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Related Compounds

2-[5-(3-fluoro-5-methylphenyl)-1,3-thiazol-2-yl]-7,7-dimethyl-6,8-dihydro-5H-quinoline-5-carbaldehyde
CID 174509971
2-[5-(3-Fluoro-5-methylphenyl)-1,3-thiazol-2-yl]-5,6,7,8-tetrahydroquinoline-5-carbaldehyde
CID 174509981
2-[5-(3-Fluoro-5-pyridin-3-ylphenyl)-1,3-thiazol-2-yl]-5,6,7,8-tetrahydroquinoline-5-carbaldehyde
CID 174510000
2-[5-(3-Fluoro-5-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]-5,6,7,8-tetrahydroquinoline-5-carbaldehyde
CID 174510058
2-[5-[3-(aminomethyl)-5-fluorophenyl]-1,3-thiazol-2-yl]-7,7-dimethyl-6,8-dihydro-5H-quinoline-5-carbaldehyde
CID 174510066
2-[5-(3-fluorophenyl)-1,3-thiazol-2-yl]-7,7-dimethyl-6,8-dihydro-5H-quinoline-5-carbaldehyde
CID 174510102
2-[5-(3-fluoro-5-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]-7,7-dimethyl-6,8-dihydro-5H-quinoline-5-carbaldehyde
CID 174523919
2-[5-(3-Fluorophenyl)-1,3-thiazol-2-yl]-5,6,7,8-tetrahydroquinoline-5-carbaldehyde
CID 174523927
2-[5-[3-(Aminomethyl)-5-fluorophenyl]-1,3-thiazol-2-yl]-5,6,7,8-tetrahydroquinoline-5-carbaldehyde
CID 174523990
2-[2-(4-fluoro-1,3-thiazol-2-yl)ethynyl]-6,6-dimethyl-7,8-dihydro-5H-quinoline-5-carbaldehyde
CID 174543284
2-[5-(3-fluoro-5-pyridin-3-ylphenyl)-1,3-thiazol-2-yl]-7,7-dimethyl-6,8-dihydro-5H-quinoline-5-carbaldehyde
CID 175250549
2-[2-(4-fluoro-1,3-thiazol-2-yl)ethynyl]-7,7-dimethyl-6,8-dihydro-5H-quinoline-5-carbaldehyde
CID 175257564

Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-2-[2-(5-phenyl-1,3-thiazol-2-yl)ethynyl]-7,8-dihydro-5H-quinoline-5-carbaldehyde?
The IUPAC name of 6,6-dimethyl-2-[2-(5-phenyl-1,3-thiazol-2-yl)ethynyl]-7,8-dihydro-5H-quinoline-5-carbaldehyde (CID 174543279) is 6,6-dimethyl-2-[2-(5-phenyl-1,3-thiazol-2-yl)ethynyl]-7,8-dihydro-5H-quinoline-5-carbaldehyde.
What is the SMILES notation for 6,6-dimethyl-2-[2-(5-phenyl-1,3-thiazol-2-yl)ethynyl]-7,8-dihydro-5H-quinoline-5-carbaldehyde?
The canonical SMILES for 6,6-dimethyl-2-[2-(5-phenyl-1,3-thiazol-2-yl)ethynyl]-7,8-dihydro-5H-quinoline-5-carbaldehyde is CC1(C)CCc2nc(C#Cc3ncc(-c4ccccc4)s3)ccc2C1C=O.
What is the InChIKey of 6,6-dimethyl-2-[2-(5-phenyl-1,3-thiazol-2-yl)ethynyl]-7,8-dihydro-5H-quinoline-5-carbaldehyde?
The InChIKey is TXPWWXUYXQBRAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2OS/c1-23(2)13-12-20-18(19(23)15-26)10-8-17(25-20)9-11-22-24-14-21(27-22)16-6-4-3-5-7-16/h3-8,10,14-15,19H,12-13H2,1-2H3.
What are the key properties of 6,6-dimethyl-2-[2-(5-phenyl-1,3-thiazol-2-yl)ethynyl]-7,8-dihydro-5H-quinoline-5-carbaldehyde?
6,6-dimethyl-2-[2-(5-phenyl-1,3-thiazol-2-yl)ethynyl]-7,8-dihydro-5H-quinoline-5-carbaldehyde has a molecular weight of 372.49 g/mol, XLogP of 4.86, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-2-[2-(5-phenyl-1,3-thiazol-2-yl)ethynyl]-7,8-dihydro-5H-quinoline-5-carbaldehyde is sourced from PubChem (CID 174543279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).