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

C23H25NO4S2 — CID 2917230

IUPAC2-ethoxyethyl 2-methyl-5-oxo-7-thiophen-2-yl-4-thiophen-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(c3cccs3)C2)C1c1ccsc1
InChIInChI=1S/C23H25NO4S2/c1-3-27-7-8-28-23(26)20-14(2)24-17-11-16(19-5-4-9-30-19)12-18(25)22(17)21(20)15-6-10-29-13-15/h4-6,9-10,13,16,21,24H,3,7-8,11-12H2,1-2H3
InChIKeyPCHDSCMEMKJBPF-UHFFFAOYSA-N
MW443.59 g/mol
LogP4.75
Rot. Bonds7

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

2-ethoxyethyl 2-methyl-5-oxo-7-thiophen-2-yl-4-thiophen-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 2917230) has the molecular formula C23H25NO4S2 and a molecular weight of 443.59 g/mol. Its IUPAC name is 2-ethoxyethyl 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-ethoxyethyl 2-methyl-5-oxo-7-thiophen-2-yl-4-thiophen-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID2917230
Molecular FormulaC23H25NO4S2
Molecular Weight443.59 g/mol
Exact Mass443.12
IUPAC Name2-ethoxyethyl 2-methyl-5-oxo-7-thiophen-2-yl-4-thiophen-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(c3cccs3)C2)C1c1ccsc1
InChIInChI=1S/C23H25NO4S2/c1-3-27-7-8-28-23(26)20-14(2)24-17-11-16(19-5-4-9-30-19)12-18(25)22(17)21(20)15-6-10-29-13-15/h4-6,9-10,13,16,21,24H,3,7-8,11-12H2,1-2H3
InChIKeyPCHDSCMEMKJBPF-UHFFFAOYSA-N
XLogP4.75
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 54.75
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-ethoxyethyl 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-ethoxyethyl 2-methyl-5-oxo-7-thiophen-2-yl-4-thiophen-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 2917230) is 2-ethoxyethyl 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-ethoxyethyl 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-ethoxyethyl 2-methyl-5-oxo-7-thiophen-2-yl-4-thiophen-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(c3cccs3)C2)C1c1ccsc1.
What is the InChIKey of 2-ethoxyethyl 2-methyl-5-oxo-7-thiophen-2-yl-4-thiophen-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is PCHDSCMEMKJBPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO4S2/c1-3-27-7-8-28-23(26)20-14(2)24-17-11-16(19-5-4-9-30-19)12-18(25)22(17)21(20)15-6-10-29-13-15/h4-6,9-10,13,16,21,24H,3,7-8,11-12H2,1-2H3.
What are the key properties of 2-ethoxyethyl 2-methyl-5-oxo-7-thiophen-2-yl-4-thiophen-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
2-ethoxyethyl 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 443.59 g/mol, XLogP of 4.75, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxyethyl 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 2917230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).