2-ethylsulfanylethyl (4S)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate

C23H29NO5S — CID 7090178

IUPAC2-ethylsulfanylethyl (4S)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
SMILESCCOc1cc([C@H]2C(C(=O)OCCSCC)=C(C)N=C3CCCC(=O)C32)ccc1O
InChIInChI=1S/C23H29NO5S/c1-4-28-19-13-15(9-10-17(19)25)21-20(23(27)29-11-12-30-5-2)14(3)24-16-7-6-8-18(26)22(16)21/h9-10,13,21-22,25H,4-8,11-12H2,1-3H3/t21-,22?/m0/s1
InChIKeyPMADVNICWDSLHB-HMTLIYDFSA-N
MW431.55 g/mol
LogP4.27
Rot. Bonds8

About 2-ethylsulfanylethyl (4S)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate

2-ethylsulfanylethyl (4S)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate (PubChem CID 7090178) has the molecular formula C23H29NO5S and a molecular weight of 431.55 g/mol. Its IUPAC name is 2-ethylsulfanylethyl (4S)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate.

Molecular Properties

Compound Name2-ethylsulfanylethyl (4S)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
PubChem CID7090178
Molecular FormulaC23H29NO5S
Molecular Weight431.55 g/mol
Exact Mass431.18
IUPAC Name2-ethylsulfanylethyl (4S)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
SMILESCCOc1cc([C@H]2C(C(=O)OCCSCC)=C(C)N=C3CCCC(=O)C32)ccc1O
InChIInChI=1S/C23H29NO5S/c1-4-28-19-13-15(9-10-17(19)25)21-20(23(27)29-11-12-30-5-2)14(3)24-16-7-6-8-18(26)22(16)21/h9-10,13,21-22,25H,4-8,11-12H2,1-3H3/t21-,22?/m0/s1
InChIKeyPMADVNICWDSLHB-HMTLIYDFSA-N
XLogP4.27
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.55
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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
prop-2-enyl (4R)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 7089067
2-ethylsulfanylethyl (4S,7S)-7-(3,4-dimethoxyphenyl)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 7909996
propyl 4-(4-ethoxy-3-methoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 91053175
ethyl (4R)-4-(4-ethoxy-3-methoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 6981903
ethyl (4R,4aR)-2-methyl-4-(4-methylphenyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 7318493
benzyl (4R,7R)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-7-phenyl-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 7090383
propyl (4R,4aR)-4-(2-ethoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 11896079
2-ethylsulfanylethyl (4S)-4-(4-ethylphenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 7103532
2-phenoxyethyl (4R,7R)-7-(3,4-dimethoxyphenyl)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 7910033
benzyl (4S,7S)-7-(4-chlorophenyl)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 7102428
propan-2-yl (4S)-4-(3-methoxy-4-propoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 7087031

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanylethyl (4S)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate?
The IUPAC name of 2-ethylsulfanylethyl (4S)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate (CID 7090178) is 2-ethylsulfanylethyl (4S)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate.
What is the SMILES notation for 2-ethylsulfanylethyl (4S)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate?
The canonical SMILES for 2-ethylsulfanylethyl (4S)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate is CCOc1cc([C@H]2C(C(=O)OCCSCC)=C(C)N=C3CCCC(=O)C32)ccc1O.
What is the InChIKey of 2-ethylsulfanylethyl (4S)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate?
The InChIKey is PMADVNICWDSLHB-HMTLIYDFSA-N. The full InChI is InChI=1S/C23H29NO5S/c1-4-28-19-13-15(9-10-17(19)25)21-20(23(27)29-11-12-30-5-2)14(3)24-16-7-6-8-18(26)22(16)21/h9-10,13,21-22,25H,4-8,11-12H2,1-3H3/t21-,22?/m0/s1.
What are the key properties of 2-ethylsulfanylethyl (4S)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate?
2-ethylsulfanylethyl (4S)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate has a molecular weight of 431.55 g/mol, XLogP of 4.27, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanylethyl (4S)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate is sourced from PubChem (CID 7090178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).