6,6-dimethyl-2-[2-(4-methyl-1,3-thiazol-2-yl)ethynyl]-7,8-dihydro-5H-quinoline-5-carbaldehyde

C18H18N2OS — CID 174543287

IUPAC6,6-dimethyl-2-[2-(4-methyl-1,3-thiazol-2-yl)ethynyl]-7,8-dihydro-5H-quinoline-5-carbaldehyde
SMILESCc1csc(C#Cc2ccc3c(n2)CCC(C)(C)C3C=O)n1
InChIInChI=1S/C18H18N2OS/c1-12-11-22-17(19-12)7-5-13-4-6-14-15(10-21)18(2,3)9-8-16(14)20-13/h4,6,10-11,15H,8-9H2,1-3H3
InChIKeyCJSSZZMZWSKNKC-UHFFFAOYSA-N
MW310.42 g/mol
LogP3.50
Rot. Bonds1

About 6,6-dimethyl-2-[2-(4-methyl-1,3-thiazol-2-yl)ethynyl]-7,8-dihydro-5H-quinoline-5-carbaldehyde

6,6-dimethyl-2-[2-(4-methyl-1,3-thiazol-2-yl)ethynyl]-7,8-dihydro-5H-quinoline-5-carbaldehyde (PubChem CID 174543287) has the molecular formula C18H18N2OS and a molecular weight of 310.42 g/mol. Its IUPAC name is 6,6-dimethyl-2-[2-(4-methyl-1,3-thiazol-2-yl)ethynyl]-7,8-dihydro-5H-quinoline-5-carbaldehyde.

Molecular Properties

Compound Name6,6-dimethyl-2-[2-(4-methyl-1,3-thiazol-2-yl)ethynyl]-7,8-dihydro-5H-quinoline-5-carbaldehyde
PubChem CID174543287
Molecular FormulaC18H18N2OS
Molecular Weight310.42 g/mol
Exact Mass310.11
IUPAC Name6,6-dimethyl-2-[2-(4-methyl-1,3-thiazol-2-yl)ethynyl]-7,8-dihydro-5H-quinoline-5-carbaldehyde
SMILESCc1csc(C#Cc2ccc3c(n2)CCC(C)(C)C3C=O)n1
InChIInChI=1S/C18H18N2OS/c1-12-11-22-17(19-12)7-5-13-4-6-14-15(10-21)18(2,3)9-8-16(14)20-13/h4,6,10-11,15H,8-9H2,1-3H3
InChIKeyCJSSZZMZWSKNKC-UHFFFAOYSA-N
XLogP3.50
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 53.50
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-(4-methyl-1,3-thiazol-2-yl)ethynyl]-7,8-dihydro-5H-quinoline-5-carbaldehyde with MolForge

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Related Compounds

2-[2-(4-Fluoro-1,3-thiazol-2-yl)ethynyl]-5,6,7,8-tetrahydroquinoline-5-carbaldehyde
CID 174543268
2-[2-(4-fluoro-1,3-thiazol-2-yl)ethynyl]-6,6-dimethyl-7,8-dihydro-5H-quinoline-5-carbaldehyde
CID 174543284
2-[2-(4-fluoro-1,3-thiazol-2-yl)ethynyl]-7,7-dimethyl-6,8-dihydro-5H-quinoline-5-carbaldehyde
CID 175257564
7,7-Dimethyl-2-[2-(4-methyl-1,3-thiazol-2-yl)ethynyl]-6,8-dihydroquinolin-5-one
CID 16065023
6,6-Dimethyl-2-[2-(4-methyl-1,3-thiazol-2-yl)ethynyl]-7,8-dihydroquinolin-5-one
CID 16065024
(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-(2-methyl-1,3-thiazol-4-yl)-6,6a-dihydro-5H-benzo[h]quinolin-8-one
CID 88858836
2-[2-(7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl)ethynyl]-4-methyl-1,3-thiazole
CID 141161152
2-[2-(6,6-dimethyl-7,8-dihydro-5H-quinolin-2-yl)ethynyl]-4-methyl-1,3-thiazole
CID 141161160
7,7-dimethyl-2-(5-pyridin-3-yl-1,3-thiazol-2-yl)-6,8-dihydro-5H-quinoline-5-carbaldehyde
CID 174510048
7,7-dimethyl-2-[2-(5-phenyl-1,3-thiazol-2-yl)ethynyl]-6,8-dihydro-5H-quinoline-5-carbaldehyde
CID 174543248
7,7-dimethyl-2-[2-(4-methyl-1,3-thiazol-2-yl)ethynyl]-6,8-dihydro-5H-quinoline-5-carbaldehyde
CID 174543258
6,6-dimethyl-2-[2-(5-phenyl-1,3-thiazol-2-yl)ethynyl]-7,8-dihydro-5H-quinoline-5-carbaldehyde
CID 174543279

Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-2-[2-(4-methyl-1,3-thiazol-2-yl)ethynyl]-7,8-dihydro-5H-quinoline-5-carbaldehyde?
The IUPAC name of 6,6-dimethyl-2-[2-(4-methyl-1,3-thiazol-2-yl)ethynyl]-7,8-dihydro-5H-quinoline-5-carbaldehyde (CID 174543287) is 6,6-dimethyl-2-[2-(4-methyl-1,3-thiazol-2-yl)ethynyl]-7,8-dihydro-5H-quinoline-5-carbaldehyde.
What is the SMILES notation for 6,6-dimethyl-2-[2-(4-methyl-1,3-thiazol-2-yl)ethynyl]-7,8-dihydro-5H-quinoline-5-carbaldehyde?
The canonical SMILES for 6,6-dimethyl-2-[2-(4-methyl-1,3-thiazol-2-yl)ethynyl]-7,8-dihydro-5H-quinoline-5-carbaldehyde is Cc1csc(C#Cc2ccc3c(n2)CCC(C)(C)C3C=O)n1.
What is the InChIKey of 6,6-dimethyl-2-[2-(4-methyl-1,3-thiazol-2-yl)ethynyl]-7,8-dihydro-5H-quinoline-5-carbaldehyde?
The InChIKey is CJSSZZMZWSKNKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2OS/c1-12-11-22-17(19-12)7-5-13-4-6-14-15(10-21)18(2,3)9-8-16(14)20-13/h4,6,10-11,15H,8-9H2,1-3H3.
What are the key properties of 6,6-dimethyl-2-[2-(4-methyl-1,3-thiazol-2-yl)ethynyl]-7,8-dihydro-5H-quinoline-5-carbaldehyde?
6,6-dimethyl-2-[2-(4-methyl-1,3-thiazol-2-yl)ethynyl]-7,8-dihydro-5H-quinoline-5-carbaldehyde has a molecular weight of 310.42 g/mol, XLogP of 3.50, 1 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-(4-methyl-1,3-thiazol-2-yl)ethynyl]-7,8-dihydro-5H-quinoline-5-carbaldehyde is sourced from PubChem (CID 174543287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).