(3aS,3bS,9aR,9bR,11aS)-8-fluoro-6,9a,11a-trimethyl-7-oxo-1-pyridin-2-yl-1,2,3,3a,3b,4,5,5a,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-8-carbothioic S-acid

C25H33FN2O2S — CID 91565605

IUPAC(3aS,3bS,9aR,9bR,11aS)-8-fluoro-6,9a,11a-trimethyl-7-oxo-1-pyridin-2-yl-1,2,3,3a,3b,4,5,5a,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-8-carbothioic S-acid
SMILESCN1C(=O)C(F)(C(=O)S)C[C@@]2(C)C1CC[C@@H]1[C@H]2CC[C@]2(C)C(c3ccccn3)CC[C@@H]12
InChIInChI=1S/C25H33FN2O2S/c1-23-12-11-17-15(16(23)8-9-18(23)19-6-4-5-13-27-19)7-10-20-24(17,2)14-25(26,22(30)31)21(29)28(20)3/h4-6,13,15-18,20H,7-12,14H2,1-3H3,(H,30,31)/t15-,16-,17+,18?,20?,23-,24+,25?/m0/s1
InChIKeyVPUPRDLEJVJVAF-GNVJIHISSA-N
MW444.62 g/mol
LogP4.80
Rot. Bonds2

About (3aS,3bS,9aR,9bR,11aS)-8-fluoro-6,9a,11a-trimethyl-7-oxo-1-pyridin-2-yl-1,2,3,3a,3b,4,5,5a,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-8-carbothioic S-acid

(3aS,3bS,9aR,9bR,11aS)-8-fluoro-6,9a,11a-trimethyl-7-oxo-1-pyridin-2-yl-1,2,3,3a,3b,4,5,5a,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-8-carbothioic S-acid (PubChem CID 91565605) has the molecular formula C25H33FN2O2S and a molecular weight of 444.62 g/mol. Its IUPAC name is (3aS,3bS,9aR,9bR,11aS)-8-fluoro-6,9a,11a-trimethyl-7-oxo-1-pyridin-2-yl-1,2,3,3a,3b,4,5,5a,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-8-carbothioic S-acid.

Molecular Properties

Compound Name(3aS,3bS,9aR,9bR,11aS)-8-fluoro-6,9a,11a-trimethyl-7-oxo-1-pyridin-2-yl-1,2,3,3a,3b,4,5,5a,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-8-carbothioic S-acid
PubChem CID91565605
Molecular FormulaC25H33FN2O2S
Molecular Weight444.62 g/mol
Exact Mass444.22
IUPAC Name(3aS,3bS,9aR,9bR,11aS)-8-fluoro-6,9a,11a-trimethyl-7-oxo-1-pyridin-2-yl-1,2,3,3a,3b,4,5,5a,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-8-carbothioic S-acid
SMILESCN1C(=O)C(F)(C(=O)S)C[C@@]2(C)C1CC[C@@H]1[C@H]2CC[C@]2(C)C(c3ccccn3)CC[C@@H]12
InChIInChI=1S/C25H33FN2O2S/c1-23-12-11-17-15(16(23)8-9-18(23)19-6-4-5-13-27-19)7-10-20-24(17,2)14-25(26,22(30)31)21(29)28(20)3/h4-6,13,15-18,20H,7-12,14H2,1-3H3,(H,30,31)/t15-,16-,17+,18?,20?,23-,24+,25?/m0/s1
InChIKeyVPUPRDLEJVJVAF-GNVJIHISSA-N
XLogP4.80
TPSA50.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.62
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (3aS,3bS,9aR,9bR,11aS)-8-fluoro-6,9a,11a-trimethyl-7-oxo-1-pyridin-2-yl-1,2,3,3a,3b,4,5,5a,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-8-carbothioic S-acid with MolForge

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Related Compounds

[(8S,9R,10R,13S,14S)-4,10,13-trimethyl-3-oxo-17-pyridin-2-yl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-2-yl]sulfanylformic acid
CID 57307146
(3aS,3bS,9aR,9bR,11aS)-N-(1H-benzimidazol-2-ylmethyl)-8-fluoro-6,9a,11a-trimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-8-carboxamide
CID 91451529
3-[(1R,3aS,3bS,5aR,9aR,9bS,11aR)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-pyridin-2-ylpropanamide
CID 57241253
2-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyridine
CID 57268131
(1S,3aS,3bS,5aR,9aR,9bS,11aS)-1-(3-acetylimidazo[4,5-b]pyridin-2-yl)-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one
CID 69433524
(1R,3aS,3bS,9aR,9bS,11aR)-6,9a,11a-trimethyl-1-(1-pyridin-2-ylbutan-2-yl)-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one
CID 67617789
(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-1-[2-(pyridin-2-ylamino)-1,3-thiazol-4-yl]-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one
CID 87781451
(1R,3aS,3bS,9aR,9bS,11aR)-6,9a,11a-trimethyl-1-(3-oxo-3-phenylpropyl)-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one
CID 67675438
(1R,3aS,3bS,5aR,9aR,9bS,11aR)-6,9a,11a-trimethyl-1-(2-pyridin-3-ylethenyl)-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one
CID 67618253
N-[(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-2-pyridin-2-ylacetamide
CID 67481289
(1S,3aS,3bR,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-1-pyridin-3-yloxy-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one
CID 22862514
2-[(1R,9aR,11aR)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)acetamide
CID 11295063

Frequently Asked Questions

What is the IUPAC name of (3aS,3bS,9aR,9bR,11aS)-8-fluoro-6,9a,11a-trimethyl-7-oxo-1-pyridin-2-yl-1,2,3,3a,3b,4,5,5a,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-8-carbothioic S-acid?
The IUPAC name of (3aS,3bS,9aR,9bR,11aS)-8-fluoro-6,9a,11a-trimethyl-7-oxo-1-pyridin-2-yl-1,2,3,3a,3b,4,5,5a,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-8-carbothioic S-acid (CID 91565605) is (3aS,3bS,9aR,9bR,11aS)-8-fluoro-6,9a,11a-trimethyl-7-oxo-1-pyridin-2-yl-1,2,3,3a,3b,4,5,5a,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-8-carbothioic S-acid.
What is the SMILES notation for (3aS,3bS,9aR,9bR,11aS)-8-fluoro-6,9a,11a-trimethyl-7-oxo-1-pyridin-2-yl-1,2,3,3a,3b,4,5,5a,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-8-carbothioic S-acid?
The canonical SMILES for (3aS,3bS,9aR,9bR,11aS)-8-fluoro-6,9a,11a-trimethyl-7-oxo-1-pyridin-2-yl-1,2,3,3a,3b,4,5,5a,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-8-carbothioic S-acid is CN1C(=O)C(F)(C(=O)S)C[C@@]2(C)C1CC[C@@H]1[C@H]2CC[C@]2(C)C(c3ccccn3)CC[C@@H]12.
What is the InChIKey of (3aS,3bS,9aR,9bR,11aS)-8-fluoro-6,9a,11a-trimethyl-7-oxo-1-pyridin-2-yl-1,2,3,3a,3b,4,5,5a,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-8-carbothioic S-acid?
The InChIKey is VPUPRDLEJVJVAF-GNVJIHISSA-N. The full InChI is InChI=1S/C25H33FN2O2S/c1-23-12-11-17-15(16(23)8-9-18(23)19-6-4-5-13-27-19)7-10-20-24(17,2)14-25(26,22(30)31)21(29)28(20)3/h4-6,13,15-18,20H,7-12,14H2,1-3H3,(H,30,31)/t15-,16-,17+,18?,20?,23-,24+,25?/m0/s1.
What are the key properties of (3aS,3bS,9aR,9bR,11aS)-8-fluoro-6,9a,11a-trimethyl-7-oxo-1-pyridin-2-yl-1,2,3,3a,3b,4,5,5a,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-8-carbothioic S-acid?
(3aS,3bS,9aR,9bR,11aS)-8-fluoro-6,9a,11a-trimethyl-7-oxo-1-pyridin-2-yl-1,2,3,3a,3b,4,5,5a,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-8-carbothioic S-acid has a molecular weight of 444.62 g/mol, XLogP of 4.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,3bS,9aR,9bR,11aS)-8-fluoro-6,9a,11a-trimethyl-7-oxo-1-pyridin-2-yl-1,2,3,3a,3b,4,5,5a,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-8-carbothioic S-acid is sourced from PubChem (CID 91565605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).