O-ethyl [(4aS,5R,8aS)-2-[2-(1H-indol-3-yl)ethyl]-3-oxo-1,4,4a,5,6,7,8,8a-octahydroisoquinolin-5-yl]sulfanylmethanethioate

C22H28N2O2S2 — CID 11200876

IUPACO-ethyl [(4aS,5R,8aS)-2-[2-(1H-indol-3-yl)ethyl]-3-oxo-1,4,4a,5,6,7,8,8a-octahydroisoquinolin-5-yl]sulfanylmethanethioate
SMILESCCOC(=S)S[C@@H]1CCC[C@@H]2CN(CCc3c[nH]c4ccccc34)C(=O)C[C@@H]21
InChIInChI=1S/C22H28N2O2S2/c1-2-26-22(27)28-20-9-5-6-16-14-24(21(25)12-18(16)20)11-10-15-13-23-19-8-4-3-7-17(15)19/h3-4,7-8,13,16,18,20,23H,2,5-6,9-12,14H2,1H3/t16-,18+,20-/m1/s1
InChIKeyZNTHCRKCROVUKU-IMFGXOCKSA-N
MW416.61 g/mol
LogP4.78
Rot. Bonds5

About O-ethyl [(4aS,5R,8aS)-2-[2-(1H-indol-3-yl)ethyl]-3-oxo-1,4,4a,5,6,7,8,8a-octahydroisoquinolin-5-yl]sulfanylmethanethioate

O-ethyl [(4aS,5R,8aS)-2-[2-(1H-indol-3-yl)ethyl]-3-oxo-1,4,4a,5,6,7,8,8a-octahydroisoquinolin-5-yl]sulfanylmethanethioate (PubChem CID 11200876) has the molecular formula C22H28N2O2S2 and a molecular weight of 416.61 g/mol. Its IUPAC name is O-ethyl [(4aS,5R,8aS)-2-[2-(1H-indol-3-yl)ethyl]-3-oxo-1,4,4a,5,6,7,8,8a-octahydroisoquinolin-5-yl]sulfanylmethanethioate.

Molecular Properties

Compound NameO-ethyl [(4aS,5R,8aS)-2-[2-(1H-indol-3-yl)ethyl]-3-oxo-1,4,4a,5,6,7,8,8a-octahydroisoquinolin-5-yl]sulfanylmethanethioate
PubChem CID11200876
Molecular FormulaC22H28N2O2S2
Molecular Weight416.61 g/mol
Exact Mass416.16
IUPAC NameO-ethyl [(4aS,5R,8aS)-2-[2-(1H-indol-3-yl)ethyl]-3-oxo-1,4,4a,5,6,7,8,8a-octahydroisoquinolin-5-yl]sulfanylmethanethioate
SMILESCCOC(=S)S[C@@H]1CCC[C@@H]2CN(CCc3c[nH]c4ccccc34)C(=O)C[C@@H]21
InChIInChI=1S/C22H28N2O2S2/c1-2-26-22(27)28-20-9-5-6-16-14-24(21(25)12-18(16)20)11-10-15-13-23-19-8-4-3-7-17(15)19/h3-4,7-8,13,16,18,20,23H,2,5-6,9-12,14H2,1H3/t16-,18+,20-/m1/s1
InChIKeyZNTHCRKCROVUKU-IMFGXOCKSA-N
XLogP4.78
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.61
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze O-ethyl [(4aS,5R,8aS)-2-[2-(1H-indol-3-yl)ethyl]-3-oxo-1,4,4a,5,6,7,8,8a-octahydroisoquinolin-5-yl]sulfanylmethanethioate with MolForge

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Related Compounds

(3S)-1-[2-(1H-indol-3-yl)ethyl]-5-oxopyrrolidine-3-carboxylate
CID 6967212
methyl (4aS,8aS)-2-[2-(1H-indol-3-yl)ethyl]-3-oxo-1,4,4a,7,8,8a-hexahydroisoquinoline-5-carboxylate
CID 11131923
4-ethenyl-1-[2-(1H-indol-3-yl)ethyl]pyrrolidin-2-one
CID 168685303
ethyl [(3S,4S)-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]piperidin-3-yl] carbonate
CID 70459487
(5E)-5-ethylidene-4-(2-hydroxyethyl)-1-[2-(1H-indol-3-yl)ethyl]piperidin-2-one
CID 50901284
1-[2-(1H-indol-3-yl)ethyl]-N-(3-methylbutyl)-5-oxopyrrolidine-3-carboxamide
CID 113184900
N-(3,4-dimethylphenyl)-1-[2-(1H-indol-3-yl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 46172106
1-[2-(1H-indol-3-yl)ethyl]-N-(3-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 113184907
N-(2,3-dimethylphenyl)-1-[2-(1H-indol-3-yl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 113184916
diethyl 1-[2-(1H-indol-3-yl)ethyl]-2,5-dimethylpyrrole-3,4-dicarboxylate
CID 1288214
1-[2-(1H-indol-3-yl)ethyl]-4-sulfanylidene-5,6,7,7a-tetrahydro-4aH-cyclopenta[d]pyrimidin-2-one
CID 74908440
N-[2-(1H-indol-3-yl)ethyl]-1-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxamide
CID 113182459

Frequently Asked Questions

What is the IUPAC name of O-ethyl [(4aS,5R,8aS)-2-[2-(1H-indol-3-yl)ethyl]-3-oxo-1,4,4a,5,6,7,8,8a-octahydroisoquinolin-5-yl]sulfanylmethanethioate?
The IUPAC name of O-ethyl [(4aS,5R,8aS)-2-[2-(1H-indol-3-yl)ethyl]-3-oxo-1,4,4a,5,6,7,8,8a-octahydroisoquinolin-5-yl]sulfanylmethanethioate (CID 11200876) is O-ethyl [(4aS,5R,8aS)-2-[2-(1H-indol-3-yl)ethyl]-3-oxo-1,4,4a,5,6,7,8,8a-octahydroisoquinolin-5-yl]sulfanylmethanethioate.
What is the SMILES notation for O-ethyl [(4aS,5R,8aS)-2-[2-(1H-indol-3-yl)ethyl]-3-oxo-1,4,4a,5,6,7,8,8a-octahydroisoquinolin-5-yl]sulfanylmethanethioate?
The canonical SMILES for O-ethyl [(4aS,5R,8aS)-2-[2-(1H-indol-3-yl)ethyl]-3-oxo-1,4,4a,5,6,7,8,8a-octahydroisoquinolin-5-yl]sulfanylmethanethioate is CCOC(=S)S[C@@H]1CCC[C@@H]2CN(CCc3c[nH]c4ccccc34)C(=O)C[C@@H]21.
What is the InChIKey of O-ethyl [(4aS,5R,8aS)-2-[2-(1H-indol-3-yl)ethyl]-3-oxo-1,4,4a,5,6,7,8,8a-octahydroisoquinolin-5-yl]sulfanylmethanethioate?
The InChIKey is ZNTHCRKCROVUKU-IMFGXOCKSA-N. The full InChI is InChI=1S/C22H28N2O2S2/c1-2-26-22(27)28-20-9-5-6-16-14-24(21(25)12-18(16)20)11-10-15-13-23-19-8-4-3-7-17(15)19/h3-4,7-8,13,16,18,20,23H,2,5-6,9-12,14H2,1H3/t16-,18+,20-/m1/s1.
What are the key properties of O-ethyl [(4aS,5R,8aS)-2-[2-(1H-indol-3-yl)ethyl]-3-oxo-1,4,4a,5,6,7,8,8a-octahydroisoquinolin-5-yl]sulfanylmethanethioate?
O-ethyl [(4aS,5R,8aS)-2-[2-(1H-indol-3-yl)ethyl]-3-oxo-1,4,4a,5,6,7,8,8a-octahydroisoquinolin-5-yl]sulfanylmethanethioate has a molecular weight of 416.61 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl [(4aS,5R,8aS)-2-[2-(1H-indol-3-yl)ethyl]-3-oxo-1,4,4a,5,6,7,8,8a-octahydroisoquinolin-5-yl]sulfanylmethanethioate is sourced from PubChem (CID 11200876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).