(5S)-5-tert-butyl-12-(furan-3-yl)-9-oxo-4,5-dihydro-[1]benzothiolo[6,7-a]quinolizine-8-carboxylic acid

C24H21NO4S — CID 155471811

IUPAC(5S)-5-tert-butyl-12-(furan-3-yl)-9-oxo-4,5-dihydro-[1]benzothiolo[6,7-a]quinolizine-8-carboxylic acid
SMILESCC(C)(C)[C@@H]1Cc2c(cc(-c3ccoc3)c3ccsc23)-c2cc(=O)c(C(=O)O)cn21
InChIInChI=1S/C24H21NO4S/c1-24(2,3)21-9-17-16(19-10-20(26)18(23(27)28)11-25(19)21)8-15(13-4-6-29-12-13)14-5-7-30-22(14)17/h4-8,10-12,21H,9H2,1-3H3,(H,27,28)/t21-/m0/s1
InChIKeySBQGZBKCROAGSF-NRFANRHFSA-N
MW419.50 g/mol
LogP5.83
Rot. Bonds2

About (5S)-5-tert-butyl-12-(furan-3-yl)-9-oxo-4,5-dihydro-[1]benzothiolo[6,7-a]quinolizine-8-carboxylic acid

(5S)-5-tert-butyl-12-(furan-3-yl)-9-oxo-4,5-dihydro-[1]benzothiolo[6,7-a]quinolizine-8-carboxylic acid (PubChem CID 155471811) has the molecular formula C24H21NO4S and a molecular weight of 419.50 g/mol. Its IUPAC name is (5S)-5-tert-butyl-12-(furan-3-yl)-9-oxo-4,5-dihydro-[1]benzothiolo[6,7-a]quinolizine-8-carboxylic acid.

Molecular Properties

Compound Name(5S)-5-tert-butyl-12-(furan-3-yl)-9-oxo-4,5-dihydro-[1]benzothiolo[6,7-a]quinolizine-8-carboxylic acid
PubChem CID155471811
Molecular FormulaC24H21NO4S
Molecular Weight419.50 g/mol
Exact Mass419.12
IUPAC Name(5S)-5-tert-butyl-12-(furan-3-yl)-9-oxo-4,5-dihydro-[1]benzothiolo[6,7-a]quinolizine-8-carboxylic acid
SMILESCC(C)(C)[C@@H]1Cc2c(cc(-c3ccoc3)c3ccsc23)-c2cc(=O)c(C(=O)O)cn21
InChIInChI=1S/C24H21NO4S/c1-24(2,3)21-9-17-16(19-10-20(26)18(23(27)28)11-25(19)21)8-15(13-4-6-29-12-13)14-5-7-30-22(14)17/h4-8,10-12,21H,9H2,1-3H3,(H,27,28)/t21-/m0/s1
InChIKeySBQGZBKCROAGSF-NRFANRHFSA-N
XLogP5.83
TPSA72.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.50
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-tert-butyl-12-(furan-3-yl)-9-oxo-4,5-dihydro-[1]benzothiolo[6,7-a]quinolizine-8-carboxylic acid?
The IUPAC name of (5S)-5-tert-butyl-12-(furan-3-yl)-9-oxo-4,5-dihydro-[1]benzothiolo[6,7-a]quinolizine-8-carboxylic acid (CID 155471811) is (5S)-5-tert-butyl-12-(furan-3-yl)-9-oxo-4,5-dihydro-[1]benzothiolo[6,7-a]quinolizine-8-carboxylic acid.
What is the SMILES notation for (5S)-5-tert-butyl-12-(furan-3-yl)-9-oxo-4,5-dihydro-[1]benzothiolo[6,7-a]quinolizine-8-carboxylic acid?
The canonical SMILES for (5S)-5-tert-butyl-12-(furan-3-yl)-9-oxo-4,5-dihydro-[1]benzothiolo[6,7-a]quinolizine-8-carboxylic acid is CC(C)(C)[C@@H]1Cc2c(cc(-c3ccoc3)c3ccsc23)-c2cc(=O)c(C(=O)O)cn21.
What is the InChIKey of (5S)-5-tert-butyl-12-(furan-3-yl)-9-oxo-4,5-dihydro-[1]benzothiolo[6,7-a]quinolizine-8-carboxylic acid?
The InChIKey is SBQGZBKCROAGSF-NRFANRHFSA-N. The full InChI is InChI=1S/C24H21NO4S/c1-24(2,3)21-9-17-16(19-10-20(26)18(23(27)28)11-25(19)21)8-15(13-4-6-29-12-13)14-5-7-30-22(14)17/h4-8,10-12,21H,9H2,1-3H3,(H,27,28)/t21-/m0/s1.
What are the key properties of (5S)-5-tert-butyl-12-(furan-3-yl)-9-oxo-4,5-dihydro-[1]benzothiolo[6,7-a]quinolizine-8-carboxylic acid?
(5S)-5-tert-butyl-12-(furan-3-yl)-9-oxo-4,5-dihydro-[1]benzothiolo[6,7-a]quinolizine-8-carboxylic acid has a molecular weight of 419.50 g/mol, XLogP of 5.83, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-tert-butyl-12-(furan-3-yl)-9-oxo-4,5-dihydro-[1]benzothiolo[6,7-a]quinolizine-8-carboxylic acid is sourced from PubChem (CID 155471811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).