2-ethylsulfanylethyl (4S)-4-(4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate

C23H29NO4S — CID 7090254

IUPAC2-ethylsulfanylethyl (4S)-4-(4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCCSCCOC(=O)C1C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(O)cc1
InChIInChI=1S/C23H29NO4S/c1-5-29-11-10-28-22(27)19-14(2)24-17-12-23(3,4)13-18(26)21(17)20(19)15-6-8-16(25)9-7-15/h6-9,19-20,25H,5,10-13H2,1-4H3/t19?,20-/m1/s1
InChIKeyYQYMPVIPYMFIMZ-GFOWMXPYSA-N
MW415.56 g/mol
LogP4.51
Rot. Bonds6

About 2-ethylsulfanylethyl (4S)-4-(4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate

2-ethylsulfanylethyl (4S)-4-(4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate (PubChem CID 7090254) has the molecular formula C23H29NO4S and a molecular weight of 415.56 g/mol. Its IUPAC name is 2-ethylsulfanylethyl (4S)-4-(4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Name2-ethylsulfanylethyl (4S)-4-(4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
PubChem CID7090254
Molecular FormulaC23H29NO4S
Molecular Weight415.56 g/mol
Exact Mass415.18
IUPAC Name2-ethylsulfanylethyl (4S)-4-(4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCCSCCOC(=O)C1C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(O)cc1
InChIInChI=1S/C23H29NO4S/c1-5-29-11-10-28-22(27)19-14(2)24-17-12-23(3,4)13-18(26)21(17)20(19)15-6-8-16(25)9-7-15/h6-9,19-20,25H,5,10-13H2,1-4H3/t19?,20-/m1/s1
InChIKeyYQYMPVIPYMFIMZ-GFOWMXPYSA-N
XLogP4.51
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-ethylsulfanylethyl (4S)-4-(4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate with MolForge

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Related Compounds

2-ethylsulfanylethyl (4S)-2,7,7-trimethyl-5-oxo-4-thiophen-2-yl-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7168309
ethyl (3S,4S)-4-(4-ethylphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7313765
2-ethylsulfanylethyl (4S,7S)-7-(3,4-dimethoxyphenyl)-4-(4-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7910166
2-ethylsulfanylethyl (4R,7S)-7-(3,4-dimethoxyphenyl)-4-(4-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7910197
ethyl (4S)-4-(4-bromophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 6966842
butyl (4S)-4-(4-chlorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7085723
pentyl (4R)-4-(4-chlorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7085716
propyl (4R)-4-(4-methoxycarbonylphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7089307
butyl (4S)-2,7,7-trimethyl-5-oxo-4-pyridin-4-yl-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7452161
2-ethylsulfanylethyl (4R)-2-methyl-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7106193
ethyl (4R)-2,7,7-trimethyl-5-oxo-4-(4-propan-2-ylphenyl)-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 6960393
butyl (4R)-4-(3-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7089484

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanylethyl (4S)-4-(4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate?
The IUPAC name of 2-ethylsulfanylethyl (4S)-4-(4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate (CID 7090254) is 2-ethylsulfanylethyl (4S)-4-(4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for 2-ethylsulfanylethyl (4S)-4-(4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for 2-ethylsulfanylethyl (4S)-4-(4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate is CCSCCOC(=O)C1C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(O)cc1.
What is the InChIKey of 2-ethylsulfanylethyl (4S)-4-(4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate?
The InChIKey is YQYMPVIPYMFIMZ-GFOWMXPYSA-N. The full InChI is InChI=1S/C23H29NO4S/c1-5-29-11-10-28-22(27)19-14(2)24-17-12-23(3,4)13-18(26)21(17)20(19)15-6-8-16(25)9-7-15/h6-9,19-20,25H,5,10-13H2,1-4H3/t19?,20-/m1/s1.
What are the key properties of 2-ethylsulfanylethyl (4S)-4-(4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate?
2-ethylsulfanylethyl (4S)-4-(4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 415.56 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanylethyl (4S)-4-(4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 7090254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).