2-methoxyethyl (4R)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate

C18H21NO4S — CID 7113836

IUPAC2-methoxyethyl (4R)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
SMILESCOCCOC(=O)C1C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1cccs1
InChIInChI=1S/C18H21NO4S/c1-11-15(18(21)23-9-8-22-2)17(14-7-4-10-24-14)16-12(19-11)5-3-6-13(16)20/h4,7,10,15,17H,3,5-6,8-9H2,1-2H3/t15?,17-/m1/s1
InChIKeyHXNSMQOSLNKAEJ-OMOCHNIRSA-N
MW347.44 g/mol
LogP3.12
Rot. Bonds5

About 2-methoxyethyl (4R)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate

2-methoxyethyl (4R)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (PubChem CID 7113836) has the molecular formula C18H21NO4S and a molecular weight of 347.44 g/mol. Its IUPAC name is 2-methoxyethyl (4R)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl (4R)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
PubChem CID7113836
Molecular FormulaC18H21NO4S
Molecular Weight347.44 g/mol
Exact Mass347.12
IUPAC Name2-methoxyethyl (4R)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
SMILESCOCCOC(=O)C1C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1cccs1
InChIInChI=1S/C18H21NO4S/c1-11-15(18(21)23-9-8-22-2)17(14-7-4-10-24-14)16-12(19-11)5-3-6-13(16)20/h4,7,10,15,17H,3,5-6,8-9H2,1-2H3/t15?,17-/m1/s1
InChIKeyHXNSMQOSLNKAEJ-OMOCHNIRSA-N
XLogP3.12
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-methoxyethyl (4R)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

cyclopentyl (4S)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6968206
[(2R)-oxolan-2-yl]methyl (4S)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7012964
2-methoxyethyl (4R)-4-(3-iodophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7087523
2-phenylethyl (4S)-2-methyl-5-oxo-4-pyridin-4-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6969163
2-methoxyethyl (4R)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7087696
2-phenylethyl (4R)-2-methyl-5-oxo-4-pyridin-4-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6969164
2-ethylsulfanylethyl (4S)-2,7,7-trimethyl-5-oxo-4-thiophen-2-yl-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7168309
2-phenylethyl (3S,4S)-2-methyl-4-(5-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7316254
ethyl (4S,7S)-2-methyl-5-oxo-4,7-dithiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6971718
ethyl (4R,7R)-2-methyl-5-oxo-4,7-dithiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6971721
2-methoxyethyl (4S)-4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7087559
ethyl (4S)-2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6961473

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl (4R)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
The IUPAC name of 2-methoxyethyl (4R)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (CID 7113836) is 2-methoxyethyl (4R)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.
What is the SMILES notation for 2-methoxyethyl (4R)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
The canonical SMILES for 2-methoxyethyl (4R)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is COCCOC(=O)C1C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1cccs1.
What is the InChIKey of 2-methoxyethyl (4R)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
The InChIKey is HXNSMQOSLNKAEJ-OMOCHNIRSA-N. The full InChI is InChI=1S/C18H21NO4S/c1-11-15(18(21)23-9-8-22-2)17(14-7-4-10-24-14)16-12(19-11)5-3-6-13(16)20/h4,7,10,15,17H,3,5-6,8-9H2,1-2H3/t15?,17-/m1/s1.
What are the key properties of 2-methoxyethyl (4R)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
2-methoxyethyl (4R)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate has a molecular weight of 347.44 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl (4R)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is sourced from PubChem (CID 7113836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).