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

C25H33NO3S — CID 7103532

IUPAC2-ethylsulfanylethyl (4S)-4-(4-ethylphenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
SMILESCCSCCOC(=O)C1=C(C)N=C2CC(C)(C)CC(=O)C2[C@H]1c1ccc(CC)cc1
InChIInChI=1S/C25H33NO3S/c1-6-17-8-10-18(11-9-17)22-21(24(28)29-12-13-30-7-2)16(3)26-19-14-25(4,5)15-20(27)23(19)22/h8-11,22-23H,6-7,12-15H2,1-5H3/t22-,23?/m0/s1
InChIKeyXPORFBDFHZVBSF-NQCNTLBGSA-N
MW427.61 g/mol
LogP5.36
Rot. Bonds7

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

2-ethylsulfanylethyl (4S)-4-(4-ethylphenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate (PubChem CID 7103532) has the molecular formula C25H33NO3S and a molecular weight of 427.61 g/mol. Its IUPAC name is 2-ethylsulfanylethyl (4S)-4-(4-ethylphenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Name2-ethylsulfanylethyl (4S)-4-(4-ethylphenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
PubChem CID7103532
Molecular FormulaC25H33NO3S
Molecular Weight427.61 g/mol
Exact Mass427.22
IUPAC Name2-ethylsulfanylethyl (4S)-4-(4-ethylphenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
SMILESCCSCCOC(=O)C1=C(C)N=C2CC(C)(C)CC(=O)C2[C@H]1c1ccc(CC)cc1
InChIInChI=1S/C25H33NO3S/c1-6-17-8-10-18(11-9-17)22-21(24(28)29-12-13-30-7-2)16(3)26-19-14-25(4,5)15-20(27)23(19)22/h8-11,22-23H,6-7,12-15H2,1-5H3/t22-,23?/m0/s1
InChIKeyXPORFBDFHZVBSF-NQCNTLBGSA-N
XLogP5.36
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.61
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-ethylsulfanylethyl (4S)-4-(3-ethoxy-4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 7090201
2-ethylsulfanylethyl (4S,4aS)-2,7,7-trimethyl-4-(5-methylthiophen-2-yl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 11896258
propyl (4R,4aR)-2,7,7-trimethyl-4-(4-methylsulfanylphenyl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 11899051
cyclopentyl (4S)-4-(4-ethylphenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 7080026
propyl (4S,4aS)-2,7,7-trimethyl-5-oxo-4-pyridin-4-yl-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 7315077
benzyl (4R)-4-(4-ethoxyphenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 7085684
pentyl 2,7,7-trimethyl-4-(4-nitrophenyl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 90753838
2-phenoxyethyl (4S)-2,7,7-trimethyl-4-(4-methylphenyl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 7089776
benzyl 2,7,7-trimethyl-4-(4-nitrophenyl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 91121046
2-phenoxyethyl (4S)-4-[4-(diethylamino)phenyl]-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 7083852
propan-2-yl (4S)-2,7,7-trimethyl-4-(4-methylphenyl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 6961422
2-ethylsulfanylethyl (4R)-4-(4-ethylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7111634

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanylethyl (4S)-4-(4-ethylphenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate?
The IUPAC name of 2-ethylsulfanylethyl (4S)-4-(4-ethylphenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate (CID 7103532) is 2-ethylsulfanylethyl (4S)-4-(4-ethylphenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for 2-ethylsulfanylethyl (4S)-4-(4-ethylphenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for 2-ethylsulfanylethyl (4S)-4-(4-ethylphenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate is CCSCCOC(=O)C1=C(C)N=C2CC(C)(C)CC(=O)C2[C@H]1c1ccc(CC)cc1.
What is the InChIKey of 2-ethylsulfanylethyl (4S)-4-(4-ethylphenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate?
The InChIKey is XPORFBDFHZVBSF-NQCNTLBGSA-N. The full InChI is InChI=1S/C25H33NO3S/c1-6-17-8-10-18(11-9-17)22-21(24(28)29-12-13-30-7-2)16(3)26-19-14-25(4,5)15-20(27)23(19)22/h8-11,22-23H,6-7,12-15H2,1-5H3/t22-,23?/m0/s1.
What are the key properties of 2-ethylsulfanylethyl (4S)-4-(4-ethylphenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate?
2-ethylsulfanylethyl (4S)-4-(4-ethylphenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 427.61 g/mol, XLogP of 5.36, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanylethyl (4S)-4-(4-ethylphenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 7103532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).