8-(4-tert-butylphenyl)-N-(2-methoxyethyl)-7-oxothieno[2,3-a]quinolizine-10-carboxamide

C25H26N2O3S — CID 56608124

IUPAC8-(4-tert-butylphenyl)-N-(2-methoxyethyl)-7-oxothieno[2,3-a]quinolizine-10-carboxamide
SMILESCOCCNC(=O)c1cc(-c2ccc(C(C)(C)C)cc2)c(=O)n2ccc3ccsc3c12
InChIInChI=1S/C25H26N2O3S/c1-25(2,3)18-7-5-16(6-8-18)19-15-20(23(28)26-11-13-30-4)21-22-17(10-14-31-22)9-12-27(21)24(19)29/h5-10,12,14-15H,11,13H2,1-4H3,(H,26,28)
InChIKeyAVIHFXQBHISHGH-UHFFFAOYSA-N
MW434.56 g/mol
LogP4.85
Rot. Bonds5

About 8-(4-tert-butylphenyl)-N-(2-methoxyethyl)-7-oxothieno[2,3-a]quinolizine-10-carboxamide

8-(4-tert-butylphenyl)-N-(2-methoxyethyl)-7-oxothieno[2,3-a]quinolizine-10-carboxamide (PubChem CID 56608124) has the molecular formula C25H26N2O3S and a molecular weight of 434.56 g/mol. Its IUPAC name is 8-(4-tert-butylphenyl)-N-(2-methoxyethyl)-7-oxothieno[2,3-a]quinolizine-10-carboxamide.

Molecular Properties

Compound Name8-(4-tert-butylphenyl)-N-(2-methoxyethyl)-7-oxothieno[2,3-a]quinolizine-10-carboxamide
PubChem CID56608124
Molecular FormulaC25H26N2O3S
Molecular Weight434.56 g/mol
Exact Mass434.17
IUPAC Name8-(4-tert-butylphenyl)-N-(2-methoxyethyl)-7-oxothieno[2,3-a]quinolizine-10-carboxamide
SMILESCOCCNC(=O)c1cc(-c2ccc(C(C)(C)C)cc2)c(=O)n2ccc3ccsc3c12
InChIInChI=1S/C25H26N2O3S/c1-25(2,3)18-7-5-16(6-8-18)19-15-20(23(28)26-11-13-30-4)21-22-17(10-14-31-22)9-12-27(21)24(19)29/h5-10,12,14-15H,11,13H2,1-4H3,(H,26,28)
InChIKeyAVIHFXQBHISHGH-UHFFFAOYSA-N
XLogP4.85
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.56
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 8-(4-tert-butylphenyl)-N-(2-methoxyethyl)-7-oxothieno[2,3-a]quinolizine-10-carboxamide?
The IUPAC name of 8-(4-tert-butylphenyl)-N-(2-methoxyethyl)-7-oxothieno[2,3-a]quinolizine-10-carboxamide (CID 56608124) is 8-(4-tert-butylphenyl)-N-(2-methoxyethyl)-7-oxothieno[2,3-a]quinolizine-10-carboxamide.
What is the SMILES notation for 8-(4-tert-butylphenyl)-N-(2-methoxyethyl)-7-oxothieno[2,3-a]quinolizine-10-carboxamide?
The canonical SMILES for 8-(4-tert-butylphenyl)-N-(2-methoxyethyl)-7-oxothieno[2,3-a]quinolizine-10-carboxamide is COCCNC(=O)c1cc(-c2ccc(C(C)(C)C)cc2)c(=O)n2ccc3ccsc3c12.
What is the InChIKey of 8-(4-tert-butylphenyl)-N-(2-methoxyethyl)-7-oxothieno[2,3-a]quinolizine-10-carboxamide?
The InChIKey is AVIHFXQBHISHGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O3S/c1-25(2,3)18-7-5-16(6-8-18)19-15-20(23(28)26-11-13-30-4)21-22-17(10-14-31-22)9-12-27(21)24(19)29/h5-10,12,14-15H,11,13H2,1-4H3,(H,26,28).
What are the key properties of 8-(4-tert-butylphenyl)-N-(2-methoxyethyl)-7-oxothieno[2,3-a]quinolizine-10-carboxamide?
8-(4-tert-butylphenyl)-N-(2-methoxyethyl)-7-oxothieno[2,3-a]quinolizine-10-carboxamide has a molecular weight of 434.56 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-tert-butylphenyl)-N-(2-methoxyethyl)-7-oxothieno[2,3-a]quinolizine-10-carboxamide is sourced from PubChem (CID 56608124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).