ethyl (4R)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C20H23NO3S — CID 1123195

IUPACethyl (4R)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(SC)cc1
InChIInChI=1S/C20H23NO3S/c1-4-24-20(23)17-12(2)21-15-6-5-7-16(22)19(15)18(17)13-8-10-14(25-3)11-9-13/h8-11,18,21H,4-7H2,1-3H3/t18-/m0/s1
InChIKeyMPOBBWDVNJRYGR-SFHVURJKSA-N
MW357.48 g/mol
LogP3.94
Rot. Bonds4

About ethyl (4R)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

ethyl (4R)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 1123195) has the molecular formula C20H23NO3S and a molecular weight of 357.48 g/mol. Its IUPAC name is ethyl (4R)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID1123195
Molecular FormulaC20H23NO3S
Molecular Weight357.48 g/mol
Exact Mass357.14
IUPAC Nameethyl (4R)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(SC)cc1
InChIInChI=1S/C20H23NO3S/c1-4-24-20(23)17-12(2)21-15-6-5-7-16(22)19(15)18(17)13-8-10-14(25-3)11-9-13/h8-11,18,21H,4-7H2,1-3H3/t18-/m0/s1
InChIKeyMPOBBWDVNJRYGR-SFHVURJKSA-N
XLogP3.94
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl (4R)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-methyl-5-oxo-4-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2763934
ethyl 7-(4-fluorophenyl)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2949240
2-ethoxyethyl (4R)-4-(4-ethylphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 51399207
propyl 4-(4-ethylphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2847606
ethyl (4S)-2-methyl-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 721403
methyl (4R)-2-methyl-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 746997
ethyl 4-(3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2847402
3-O-ethyl 6-O-methyl (4R,6R,7S)-2,7-dimethyl-4-(4-methylsulfanylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 28559829
ethyl (4S)-2-methyl-4-(5-methyl-2-methylsulfanylthiophen-3-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1322124
2-ethylsulfanylethyl 4-(4-methoxycarbonylphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2864435
2-ethylsulfanylethyl 4-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2864610
ethyl (4S)-2-ethyl-4-(4-hydroxyphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 748524

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of ethyl (4R)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 1123195) is ethyl (4R)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for ethyl (4R)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for ethyl (4R)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(SC)cc1.
What is the InChIKey of ethyl (4R)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is MPOBBWDVNJRYGR-SFHVURJKSA-N. The full InChI is InChI=1S/C20H23NO3S/c1-4-24-20(23)17-12(2)21-15-6-5-7-16(22)19(15)18(17)13-8-10-14(25-3)11-9-13/h8-11,18,21H,4-7H2,1-3H3/t18-/m0/s1.
What are the key properties of ethyl (4R)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
ethyl (4R)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 357.48 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 1123195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).