2-ethylsulfanylethyl 4-[4-(diethylamino)phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C25H34N2O3S — CID 3590463

IUPAC2-ethylsulfanylethyl 4-[4-(diethylamino)phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCCSCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1ccc(N(CC)CC)cc1
InChIInChI=1S/C25H34N2O3S/c1-5-27(6-2)19-13-11-18(12-14-19)23-22(25(29)30-15-16-31-7-3)17(4)26-20-9-8-10-21(28)24(20)23/h11-14,23,26H,5-10,15-16H2,1-4H3
InChIKeyIVWRDCMXXZSZPF-UHFFFAOYSA-N
MW442.63 g/mol
LogP4.80
Rot. Bonds9

About 2-ethylsulfanylethyl 4-[4-(diethylamino)phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

2-ethylsulfanylethyl 4-[4-(diethylamino)phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 3590463) has the molecular formula C25H34N2O3S and a molecular weight of 442.63 g/mol. Its IUPAC name is 2-ethylsulfanylethyl 4-[4-(diethylamino)phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Name2-ethylsulfanylethyl 4-[4-(diethylamino)phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID3590463
Molecular FormulaC25H34N2O3S
Molecular Weight442.63 g/mol
Exact Mass442.23
IUPAC Name2-ethylsulfanylethyl 4-[4-(diethylamino)phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCCSCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1ccc(N(CC)CC)cc1
InChIInChI=1S/C25H34N2O3S/c1-5-27(6-2)19-13-11-18(12-14-19)23-22(25(29)30-15-16-31-7-3)17(4)26-20-9-8-10-21(28)24(20)23/h11-14,23,26H,5-10,15-16H2,1-4H3
InChIKeyIVWRDCMXXZSZPF-UHFFFAOYSA-N
XLogP4.80
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.63
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-ethylsulfanylethyl 4-[4-(diethylamino)phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate with MolForge

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Related Compounds

2-ethylsulfanylethyl 4-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2864610
methyl 4-[4-(diethylamino)phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2847792
2-ethylsulfanylethyl 4-(4-methoxycarbonylphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2864435
cyclohexyl (4R)-4-[4-(diethylamino)phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 51398929
2-ethylsulfanylethyl 4-[4-(dimethylamino)phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 2864334
[(2R)-oxolan-2-yl]methyl (4S)-4-[4-(diethylamino)phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1037131
2-ethylsulfanylethyl 4-(2-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2863287
2-ethylsulfanylethyl 2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 560768
propyl 4-(4-ethylphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2847606
2-ethylsulfanylethyl (4S)-4-[4-(diethylamino)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7452256
2-ethoxyethyl (4R)-4-(4-ethylphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 51399207
2-propoxyethyl 4-[4-(diethylamino)phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 2872782

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanylethyl 4-[4-(diethylamino)phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of 2-ethylsulfanylethyl 4-[4-(diethylamino)phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 3590463) is 2-ethylsulfanylethyl 4-[4-(diethylamino)phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for 2-ethylsulfanylethyl 4-[4-(diethylamino)phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for 2-ethylsulfanylethyl 4-[4-(diethylamino)phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1ccc(N(CC)CC)cc1.
What is the InChIKey of 2-ethylsulfanylethyl 4-[4-(diethylamino)phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is IVWRDCMXXZSZPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O3S/c1-5-27(6-2)19-13-11-18(12-14-19)23-22(25(29)30-15-16-31-7-3)17(4)26-20-9-8-10-21(28)24(20)23/h11-14,23,26H,5-10,15-16H2,1-4H3.
What are the key properties of 2-ethylsulfanylethyl 4-[4-(diethylamino)phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
2-ethylsulfanylethyl 4-[4-(diethylamino)phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 442.63 g/mol, XLogP of 4.80, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanylethyl 4-[4-(diethylamino)phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 3590463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).