2-methoxyethyl 2-methyl-5-oxo-7-thiophen-2-yl-4-thiophen-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C22H23NO4S2 — CID 644922

IUPAC2-methoxyethyl 2-methyl-5-oxo-7-thiophen-2-yl-4-thiophen-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(c3cccs3)C2)C1c1ccsc1
InChIInChI=1S/C22H23NO4S2/c1-13-19(22(25)27-7-6-26-2)20(14-5-9-28-12-14)21-16(23-13)10-15(11-17(21)24)18-4-3-8-29-18/h3-5,8-9,12,15,20,23H,6-7,10-11H2,1-2H3
InChIKeyYHVDRDASVCDIEZ-UHFFFAOYSA-N
MW429.56 g/mol
LogP4.36
Rot. Bonds6

About 2-methoxyethyl 2-methyl-5-oxo-7-thiophen-2-yl-4-thiophen-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

2-methoxyethyl 2-methyl-5-oxo-7-thiophen-2-yl-4-thiophen-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 644922) has the molecular formula C22H23NO4S2 and a molecular weight of 429.56 g/mol. Its IUPAC name is 2-methoxyethyl 2-methyl-5-oxo-7-thiophen-2-yl-4-thiophen-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 2-methyl-5-oxo-7-thiophen-2-yl-4-thiophen-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID644922
Molecular FormulaC22H23NO4S2
Molecular Weight429.56 g/mol
Exact Mass429.11
IUPAC Name2-methoxyethyl 2-methyl-5-oxo-7-thiophen-2-yl-4-thiophen-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(c3cccs3)C2)C1c1ccsc1
InChIInChI=1S/C22H23NO4S2/c1-13-19(22(25)27-7-6-26-2)20(14-5-9-28-12-14)21-16(23-13)10-15(11-17(21)24)18-4-3-8-29-18/h3-5,8-9,12,15,20,23H,6-7,10-11H2,1-2H3
InChIKeyYHVDRDASVCDIEZ-UHFFFAOYSA-N
XLogP4.36
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.56
LogP ≤ 54.36
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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Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 2-methyl-5-oxo-7-thiophen-2-yl-4-thiophen-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of 2-methoxyethyl 2-methyl-5-oxo-7-thiophen-2-yl-4-thiophen-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 644922) is 2-methoxyethyl 2-methyl-5-oxo-7-thiophen-2-yl-4-thiophen-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for 2-methoxyethyl 2-methyl-5-oxo-7-thiophen-2-yl-4-thiophen-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for 2-methoxyethyl 2-methyl-5-oxo-7-thiophen-2-yl-4-thiophen-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(c3cccs3)C2)C1c1ccsc1.
What is the InChIKey of 2-methoxyethyl 2-methyl-5-oxo-7-thiophen-2-yl-4-thiophen-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is YHVDRDASVCDIEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO4S2/c1-13-19(22(25)27-7-6-26-2)20(14-5-9-28-12-14)21-16(23-13)10-15(11-17(21)24)18-4-3-8-29-18/h3-5,8-9,12,15,20,23H,6-7,10-11H2,1-2H3.
What are the key properties of 2-methoxyethyl 2-methyl-5-oxo-7-thiophen-2-yl-4-thiophen-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
2-methoxyethyl 2-methyl-5-oxo-7-thiophen-2-yl-4-thiophen-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 429.56 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 2-methyl-5-oxo-7-thiophen-2-yl-4-thiophen-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 644922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).