6,6-dimethyl-2-(2-phenylethynyl)-7,8-dihydroquinolin-5-one;2-[2-(4-methyl-1,3-thiazol-2-yl)ethynyl]-7,8-dihydro-6H-quinolin-5-one

C34H29N3O2S — CID 69121744

IUPAC6,6-dimethyl-2-(2-phenylethynyl)-7,8-dihydroquinolin-5-one;2-[2-(4-methyl-1,3-thiazol-2-yl)ethynyl]-7,8-dihydro-6H-quinolin-5-one
SMILESCC1(C)CCc2nc(C#Cc3ccccc3)ccc2C1=O.Cc1csc(C#Cc2ccc3c(n2)CCCC3=O)n1
InChIInChI=1S/C19H17NO.C15H12N2OS/c1-19(2)13-12-17-16(18(19)21)11-10-15(20-17)9-8-14-6-4-3-5-7-14;1-10-9-19-15(16-10)8-6-11-5-7-12-13(17-11)3-2-4-14(12)18/h3-7,10-11H,12-13H2,1-2H3;5,7,9H,2-4H2,1H3
InChIKeyFGEZBOIHNVKDPT-UHFFFAOYSA-N
MW543.69 g/mol
LogP6.40
Rot. Bonds

About 6,6-dimethyl-2-(2-phenylethynyl)-7,8-dihydroquinolin-5-one;2-[2-(4-methyl-1,3-thiazol-2-yl)ethynyl]-7,8-dihydro-6H-quinolin-5-one

6,6-dimethyl-2-(2-phenylethynyl)-7,8-dihydroquinolin-5-one;2-[2-(4-methyl-1,3-thiazol-2-yl)ethynyl]-7,8-dihydro-6H-quinolin-5-one (PubChem CID 69121744) has the molecular formula C34H29N3O2S and a molecular weight of 543.69 g/mol. Its IUPAC name is 6,6-dimethyl-2-(2-phenylethynyl)-7,8-dihydroquinolin-5-one;2-[2-(4-methyl-1,3-thiazol-2-yl)ethynyl]-7,8-dihydro-6H-quinolin-5-one.

Molecular Properties

Compound Name6,6-dimethyl-2-(2-phenylethynyl)-7,8-dihydroquinolin-5-one;2-[2-(4-methyl-1,3-thiazol-2-yl)ethynyl]-7,8-dihydro-6H-quinolin-5-one
PubChem CID69121744
Molecular FormulaC34H29N3O2S
Molecular Weight543.69 g/mol
Exact Mass543.20
IUPAC Name6,6-dimethyl-2-(2-phenylethynyl)-7,8-dihydroquinolin-5-one;2-[2-(4-methyl-1,3-thiazol-2-yl)ethynyl]-7,8-dihydro-6H-quinolin-5-one
SMILESCC1(C)CCc2nc(C#Cc3ccccc3)ccc2C1=O.Cc1csc(C#Cc2ccc3c(n2)CCCC3=O)n1
InChIInChI=1S/C19H17NO.C15H12N2OS/c1-19(2)13-12-17-16(18(19)21)11-10-15(20-17)9-8-14-6-4-3-5-7-14;1-10-9-19-15(16-10)8-6-11-5-7-12-13(17-11)3-2-4-14(12)18/h3-7,10-11H,12-13H2,1-2H3;5,7,9H,2-4H2,1H3
InChIKeyFGEZBOIHNVKDPT-UHFFFAOYSA-N
XLogP6.40
TPSA72.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.69
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6,6-dimethyl-2-(2-phenylethynyl)-7,8-dihydroquinolin-5-one;2-[2-(4-methyl-1,3-thiazol-2-yl)ethynyl]-7,8-dihydro-6H-quinolin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-2-(2-phenylethynyl)-7,8-dihydroquinolin-5-one;2-[2-(4-methyl-1,3-thiazol-2-yl)ethynyl]-7,8-dihydro-6H-quinolin-5-one?
The IUPAC name of 6,6-dimethyl-2-(2-phenylethynyl)-7,8-dihydroquinolin-5-one;2-[2-(4-methyl-1,3-thiazol-2-yl)ethynyl]-7,8-dihydro-6H-quinolin-5-one (CID 69121744) is 6,6-dimethyl-2-(2-phenylethynyl)-7,8-dihydroquinolin-5-one;2-[2-(4-methyl-1,3-thiazol-2-yl)ethynyl]-7,8-dihydro-6H-quinolin-5-one.
What is the SMILES notation for 6,6-dimethyl-2-(2-phenylethynyl)-7,8-dihydroquinolin-5-one;2-[2-(4-methyl-1,3-thiazol-2-yl)ethynyl]-7,8-dihydro-6H-quinolin-5-one?
The canonical SMILES for 6,6-dimethyl-2-(2-phenylethynyl)-7,8-dihydroquinolin-5-one;2-[2-(4-methyl-1,3-thiazol-2-yl)ethynyl]-7,8-dihydro-6H-quinolin-5-one is CC1(C)CCc2nc(C#Cc3ccccc3)ccc2C1=O.Cc1csc(C#Cc2ccc3c(n2)CCCC3=O)n1.
What is the InChIKey of 6,6-dimethyl-2-(2-phenylethynyl)-7,8-dihydroquinolin-5-one;2-[2-(4-methyl-1,3-thiazol-2-yl)ethynyl]-7,8-dihydro-6H-quinolin-5-one?
The InChIKey is FGEZBOIHNVKDPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO.C15H12N2OS/c1-19(2)13-12-17-16(18(19)21)11-10-15(20-17)9-8-14-6-4-3-5-7-14;1-10-9-19-15(16-10)8-6-11-5-7-12-13(17-11)3-2-4-14(12)18/h3-7,10-11H,12-13H2,1-2H3;5,7,9H,2-4H2,1H3.
What are the key properties of 6,6-dimethyl-2-(2-phenylethynyl)-7,8-dihydroquinolin-5-one;2-[2-(4-methyl-1,3-thiazol-2-yl)ethynyl]-7,8-dihydro-6H-quinolin-5-one?
6,6-dimethyl-2-(2-phenylethynyl)-7,8-dihydroquinolin-5-one;2-[2-(4-methyl-1,3-thiazol-2-yl)ethynyl]-7,8-dihydro-6H-quinolin-5-one has a molecular weight of 543.69 g/mol, XLogP of 6.40, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-2-(2-phenylethynyl)-7,8-dihydroquinolin-5-one;2-[2-(4-methyl-1,3-thiazol-2-yl)ethynyl]-7,8-dihydro-6H-quinolin-5-one is sourced from PubChem (CID 69121744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).