S-pyridin-2-yl (1S,3aS,3bS,5aR,9S,9aR,9bS,11aS)-9-methoxy-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carbothioate

C26H36N2O3S — CID 15816754

IUPACS-pyridin-2-yl (1S,3aS,3bS,5aR,9S,9aR,9bS,11aS)-9-methoxy-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carbothioate
SMILESCO[C@H]1CC(=O)N(C)[C@@H]2CC[C@H]3[C@@H]4CC[C@H](C(=O)Sc5ccccn5)[C@@]4(C)CC[C@@H]3[C@@]12C
InChIInChI=1S/C26H36N2O3S/c1-25-13-12-18-16(8-11-20-26(18,2)21(31-4)15-23(29)28(20)3)17(25)9-10-19(25)24(30)32-22-7-5-6-14-27-22/h5-7,14,16-21H,8-13,15H2,1-4H3/t16-,17-,18-,19+,20+,21-,25-,26+/m0/s1
InChIKeyVVBDGWYPTVZQHH-YXHDAAGXSA-N
MW456.65 g/mol
LogP4.80
Rot. Bonds3

About S-pyridin-2-yl (1S,3aS,3bS,5aR,9S,9aR,9bS,11aS)-9-methoxy-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carbothioate

S-pyridin-2-yl (1S,3aS,3bS,5aR,9S,9aR,9bS,11aS)-9-methoxy-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carbothioate (PubChem CID 15816754) has the molecular formula C26H36N2O3S and a molecular weight of 456.65 g/mol. Its IUPAC name is S-pyridin-2-yl (1S,3aS,3bS,5aR,9S,9aR,9bS,11aS)-9-methoxy-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carbothioate.

Molecular Properties

Compound NameS-pyridin-2-yl (1S,3aS,3bS,5aR,9S,9aR,9bS,11aS)-9-methoxy-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carbothioate
PubChem CID15816754
Molecular FormulaC26H36N2O3S
Molecular Weight456.65 g/mol
Exact Mass456.24
IUPAC NameS-pyridin-2-yl (1S,3aS,3bS,5aR,9S,9aR,9bS,11aS)-9-methoxy-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carbothioate
SMILESCO[C@H]1CC(=O)N(C)[C@@H]2CC[C@H]3[C@@H]4CC[C@H](C(=O)Sc5ccccn5)[C@@]4(C)CC[C@@H]3[C@@]12C
InChIInChI=1S/C26H36N2O3S/c1-25-13-12-18-16(8-11-20-26(18,2)21(31-4)15-23(29)28(20)3)17(25)9-10-19(25)24(30)32-22-7-5-6-14-27-22/h5-7,14,16-21H,8-13,15H2,1-4H3/t16-,17-,18-,19+,20+,21-,25-,26+/m0/s1
InChIKeyVVBDGWYPTVZQHH-YXHDAAGXSA-N
XLogP4.80
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.65
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze S-pyridin-2-yl (1S,3aS,3bS,5aR,9S,9aR,9bS,11aS)-9-methoxy-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carbothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of S-pyridin-2-yl (1S,3aS,3bS,5aR,9S,9aR,9bS,11aS)-9-methoxy-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carbothioate?
The IUPAC name of S-pyridin-2-yl (1S,3aS,3bS,5aR,9S,9aR,9bS,11aS)-9-methoxy-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carbothioate (CID 15816754) is S-pyridin-2-yl (1S,3aS,3bS,5aR,9S,9aR,9bS,11aS)-9-methoxy-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carbothioate.
What is the SMILES notation for S-pyridin-2-yl (1S,3aS,3bS,5aR,9S,9aR,9bS,11aS)-9-methoxy-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carbothioate?
The canonical SMILES for S-pyridin-2-yl (1S,3aS,3bS,5aR,9S,9aR,9bS,11aS)-9-methoxy-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carbothioate is CO[C@H]1CC(=O)N(C)[C@@H]2CC[C@H]3[C@@H]4CC[C@H](C(=O)Sc5ccccn5)[C@@]4(C)CC[C@@H]3[C@@]12C.
What is the InChIKey of S-pyridin-2-yl (1S,3aS,3bS,5aR,9S,9aR,9bS,11aS)-9-methoxy-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carbothioate?
The InChIKey is VVBDGWYPTVZQHH-YXHDAAGXSA-N. The full InChI is InChI=1S/C26H36N2O3S/c1-25-13-12-18-16(8-11-20-26(18,2)21(31-4)15-23(29)28(20)3)17(25)9-10-19(25)24(30)32-22-7-5-6-14-27-22/h5-7,14,16-21H,8-13,15H2,1-4H3/t16-,17-,18-,19+,20+,21-,25-,26+/m0/s1.
What are the key properties of S-pyridin-2-yl (1S,3aS,3bS,5aR,9S,9aR,9bS,11aS)-9-methoxy-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carbothioate?
S-pyridin-2-yl (1S,3aS,3bS,5aR,9S,9aR,9bS,11aS)-9-methoxy-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carbothioate has a molecular weight of 456.65 g/mol, XLogP of 4.80, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-pyridin-2-yl (1S,3aS,3bS,5aR,9S,9aR,9bS,11aS)-9-methoxy-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carbothioate is sourced from PubChem (CID 15816754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).