3-O-(2-ethylsulfanylethyl) 6-O-methyl (4S,6R,7S)-2,7-dimethyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate

C31H35NO6S — CID 99735812

IUPAC3-O-(2-ethylsulfanylethyl) 6-O-methyl (4S,6R,7S)-2,7-dimethyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
SMILESCCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccccc1OCc1ccccc1
InChIInChI=1S/C31H35NO6S/c1-5-39-16-15-37-31(35)26-20(3)32-23-17-19(2)25(30(34)36-4)29(33)28(23)27(26)22-13-9-10-14-24(22)38-18-21-11-7-6-8-12-21/h6-14,19,25,27,32H,5,15-18H2,1-4H3/t19-,25+,27+/m0/s1
InChIKeyDAOSWNSGBIQSOY-DNKZPPIMSA-N
MW549.69 g/mol
LogP5.17
Rot. Bonds10

About 3-O-(2-ethylsulfanylethyl) 6-O-methyl (4S,6R,7S)-2,7-dimethyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate

3-O-(2-ethylsulfanylethyl) 6-O-methyl (4S,6R,7S)-2,7-dimethyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate (PubChem CID 99735812) has the molecular formula C31H35NO6S and a molecular weight of 549.69 g/mol. Its IUPAC name is 3-O-(2-ethylsulfanylethyl) 6-O-methyl (4S,6R,7S)-2,7-dimethyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate.

Molecular Properties

Compound Name3-O-(2-ethylsulfanylethyl) 6-O-methyl (4S,6R,7S)-2,7-dimethyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
PubChem CID99735812
Molecular FormulaC31H35NO6S
Molecular Weight549.69 g/mol
Exact Mass549.22
IUPAC Name3-O-(2-ethylsulfanylethyl) 6-O-methyl (4S,6R,7S)-2,7-dimethyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
SMILESCCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccccc1OCc1ccccc1
InChIInChI=1S/C31H35NO6S/c1-5-39-16-15-37-31(35)26-20(3)32-23-17-19(2)25(30(34)36-4)29(33)28(23)27(26)22-13-9-10-14-24(22)38-18-21-11-7-6-8-12-21/h6-14,19,25,27,32H,5,15-18H2,1-4H3/t19-,25+,27+/m0/s1
InChIKeyDAOSWNSGBIQSOY-DNKZPPIMSA-N
XLogP5.17
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.69
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3-O-(2-ethylsulfanylethyl) 6-O-methyl (4S,6R,7S)-2,7-dimethyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate with MolForge

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Related Compounds

3-O-ethyl 6-O-methyl (4S,6S,7R)-2,7-dimethyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51705465
3-O-(2-ethylsulfanylethyl) 6-O-methyl (4R,6R,7S)-2,7-dimethyl-5-oxo-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 100874250
3-O-(2-ethylsulfanylethyl) 6-O-methyl (4R,6R,7S)-2,7-dimethyl-4-naphthalen-1-yl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 28719475
3-O-(2-ethylsulfanylethyl) 6-O-methyl (4S,6R,7S)-2,7-dimethyl-4-naphthalen-1-yl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 28719473
6-O-methyl 3-O-propyl (4S,6R,7R)-4-(2-butoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 98273467
3-O-(2-ethylsulfanylethyl) 6-O-methyl (4R,6S,7R)-2,7-dimethyl-4-(2-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51666273
6-O-methyl 3-O-propyl (4R,6R,7R)-4-(2-methoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51667535
3-O-(2-ethoxyethyl) 6-O-methyl (4S,6R,7S)-4-(2-butoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51502402
3-O-(2-ethylsulfanylethyl) 6-O-methyl (4S,6R,7R)-4-(4-fluorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51705643
3-O-(2-ethylsulfanylethyl) 6-O-methyl (4S,6R,7R)-2,7-dimethyl-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51667396
3-O-(2-ethylsulfanylethyl) 6-O-methyl (4R,6S,7R)-4-(2,5-dimethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51666542
3-O-(2-ethylsulfanylethyl) 6-O-methyl (4S,6R,7S)-4-(2,4-dichlorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 28719202

Frequently Asked Questions

What is the IUPAC name of 3-O-(2-ethylsulfanylethyl) 6-O-methyl (4S,6R,7S)-2,7-dimethyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
The IUPAC name of 3-O-(2-ethylsulfanylethyl) 6-O-methyl (4S,6R,7S)-2,7-dimethyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate (CID 99735812) is 3-O-(2-ethylsulfanylethyl) 6-O-methyl (4S,6R,7S)-2,7-dimethyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate.
What is the SMILES notation for 3-O-(2-ethylsulfanylethyl) 6-O-methyl (4S,6R,7S)-2,7-dimethyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
The canonical SMILES for 3-O-(2-ethylsulfanylethyl) 6-O-methyl (4S,6R,7S)-2,7-dimethyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate is CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccccc1OCc1ccccc1.
What is the InChIKey of 3-O-(2-ethylsulfanylethyl) 6-O-methyl (4S,6R,7S)-2,7-dimethyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
The InChIKey is DAOSWNSGBIQSOY-DNKZPPIMSA-N. The full InChI is InChI=1S/C31H35NO6S/c1-5-39-16-15-37-31(35)26-20(3)32-23-17-19(2)25(30(34)36-4)29(33)28(23)27(26)22-13-9-10-14-24(22)38-18-21-11-7-6-8-12-21/h6-14,19,25,27,32H,5,15-18H2,1-4H3/t19-,25+,27+/m0/s1.
What are the key properties of 3-O-(2-ethylsulfanylethyl) 6-O-methyl (4S,6R,7S)-2,7-dimethyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
3-O-(2-ethylsulfanylethyl) 6-O-methyl (4S,6R,7S)-2,7-dimethyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate has a molecular weight of 549.69 g/mol, XLogP of 5.17, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-(2-ethylsulfanylethyl) 6-O-methyl (4S,6R,7S)-2,7-dimethyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate is sourced from PubChem (CID 99735812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).