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

C20H19NO3S — CID 155471803

IUPAC(5S)-5-tert-butyl-9-oxo-4,5-dihydro-[1]benzothiolo[6,7-a]quinolizine-8-carboxylic acid
SMILESCC(C)(C)[C@@H]1Cc2c(ccc3ccsc23)-c2cc(=O)c(C(=O)O)cn21
InChIInChI=1S/C20H19NO3S/c1-20(2,3)17-8-13-12(5-4-11-6-7-25-18(11)13)15-9-16(22)14(19(23)24)10-21(15)17/h4-7,9-10,17H,8H2,1-3H3,(H,23,24)/t17-/m0/s1
InChIKeySTWAJGVCEGRQQM-KRWDZBQOSA-N
MW353.44 g/mol
LogP4.57
Rot. Bonds1

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

(5S)-5-tert-butyl-9-oxo-4,5-dihydro-[1]benzothiolo[6,7-a]quinolizine-8-carboxylic acid (PubChem CID 155471803) has the molecular formula C20H19NO3S and a molecular weight of 353.44 g/mol. Its IUPAC name is (5S)-5-tert-butyl-9-oxo-4,5-dihydro-[1]benzothiolo[6,7-a]quinolizine-8-carboxylic acid.

Molecular Properties

Compound Name(5S)-5-tert-butyl-9-oxo-4,5-dihydro-[1]benzothiolo[6,7-a]quinolizine-8-carboxylic acid
PubChem CID155471803
Molecular FormulaC20H19NO3S
Molecular Weight353.44 g/mol
Exact Mass353.11
IUPAC Name(5S)-5-tert-butyl-9-oxo-4,5-dihydro-[1]benzothiolo[6,7-a]quinolizine-8-carboxylic acid
SMILESCC(C)(C)[C@@H]1Cc2c(ccc3ccsc23)-c2cc(=O)c(C(=O)O)cn21
InChIInChI=1S/C20H19NO3S/c1-20(2,3)17-8-13-12(5-4-11-6-7-25-18(11)13)15-9-16(22)14(19(23)24)10-21(15)17/h4-7,9-10,17H,8H2,1-3H3,(H,23,24)/t17-/m0/s1
InChIKeySTWAJGVCEGRQQM-KRWDZBQOSA-N
XLogP4.57
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (5S)-5-tert-butyl-9-oxo-4,5-dihydro-[1]benzothiolo[6,7-a]quinolizine-8-carboxylic acid with MolForge

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Related Compounds

(5S)-5-tert-butyl-12-(furan-3-yl)-9-oxo-4,5-dihydro-[1]benzothiolo[6,7-a]quinolizine-8-carboxylic acid
CID 155471811
(5S)-5-tert-butyl-9-oxo-12-(1,2-thiazol-4-yl)-4,5-dihydro-[1]benzothiolo[6,7-a]quinolizine-8-carboxylic acid
CID 155472004
(5S)-5-tert-butyl-9-oxo-12-(1,3-thiazol-4-yl)-4,5-dihydro-[1]benzothiolo[5,4-a]quinolizine-8-carboxylic acid
CID 155471999
(5S)-5-tert-butyl-9-oxo-12-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzothiolo[5,4-a]quinolizine-8-carboxylic acid
CID 155471866
5-tert-butyl-9-oxo-12-pyrrolidin-1-yl-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizine-8-carboxylic acid
CID 139336179
(5S)-5-tert-butyl-12-methyl-9-oxo-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizine-8-carboxylic acid
CID 153411344
(6S)-6-tert-butyl-13-methyl-10-oxo-2,3,5,6-tetrahydro-[1,4]benzodioxino[7,8-a]quinolizine-9-carboxylic acid
CID 153411345
(5S)-12-bromo-5-tert-butyl-9-oxo-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizine-8-carboxylic acid
CID 139328741
(5S)-5-tert-butyl-9-oxo-12-thiophen-3-yl-4,5-dihydro-3H-indolo[6,7-a]quinolizine-8-carboxylic acid
CID 155471955
6-tert-butyl-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;hydrochloride
CID 142732991
(6R)-6-tert-butyl-10-ethyl-2-oxo-6,7-dihydro-[1]benzofuro[2,3-a]quinolizine-3-carboxylic acid
CID 146514402
(5S)-5-tert-butyl-12-(2-fluorophenyl)-9-oxo-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizine-8-carboxylic acid
CID 139328891

Frequently Asked Questions

What is the IUPAC name of (5S)-5-tert-butyl-9-oxo-4,5-dihydro-[1]benzothiolo[6,7-a]quinolizine-8-carboxylic acid?
The IUPAC name of (5S)-5-tert-butyl-9-oxo-4,5-dihydro-[1]benzothiolo[6,7-a]quinolizine-8-carboxylic acid (CID 155471803) is (5S)-5-tert-butyl-9-oxo-4,5-dihydro-[1]benzothiolo[6,7-a]quinolizine-8-carboxylic acid.
What is the SMILES notation for (5S)-5-tert-butyl-9-oxo-4,5-dihydro-[1]benzothiolo[6,7-a]quinolizine-8-carboxylic acid?
The canonical SMILES for (5S)-5-tert-butyl-9-oxo-4,5-dihydro-[1]benzothiolo[6,7-a]quinolizine-8-carboxylic acid is CC(C)(C)[C@@H]1Cc2c(ccc3ccsc23)-c2cc(=O)c(C(=O)O)cn21.
What is the InChIKey of (5S)-5-tert-butyl-9-oxo-4,5-dihydro-[1]benzothiolo[6,7-a]quinolizine-8-carboxylic acid?
The InChIKey is STWAJGVCEGRQQM-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H19NO3S/c1-20(2,3)17-8-13-12(5-4-11-6-7-25-18(11)13)15-9-16(22)14(19(23)24)10-21(15)17/h4-7,9-10,17H,8H2,1-3H3,(H,23,24)/t17-/m0/s1.
What are the key properties of (5S)-5-tert-butyl-9-oxo-4,5-dihydro-[1]benzothiolo[6,7-a]quinolizine-8-carboxylic acid?
(5S)-5-tert-butyl-9-oxo-4,5-dihydro-[1]benzothiolo[6,7-a]quinolizine-8-carboxylic acid has a molecular weight of 353.44 g/mol, XLogP of 4.57, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-tert-butyl-9-oxo-4,5-dihydro-[1]benzothiolo[6,7-a]quinolizine-8-carboxylic acid is sourced from PubChem (CID 155471803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).