2-[(6aR,10aR)-11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl]-N,N-dimethylpropanamide

C19H25NO2S — CID 12836607

IUPAC2-[(6aR,10aR)-11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl]-N,N-dimethylpropanamide
SMILESCC(C(=O)N(C)C)c1ccc2c(c1)SC[C@@H]1CCCC[C@H]1C2=O
InChIInChI=1S/C19H25NO2S/c1-12(19(22)20(2)3)13-8-9-16-17(10-13)23-11-14-6-4-5-7-15(14)18(16)21/h8-10,12,14-15H,4-7,11H2,1-3H3/t12?,14-,15+/m0/s1
InChIKeyDVZKXLYXWWQKDT-JQXSQYPDSA-N
MW331.48 g/mol
LogP3.97
Rot. Bonds2

About 2-[(6aR,10aR)-11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl]-N,N-dimethylpropanamide

2-[(6aR,10aR)-11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl]-N,N-dimethylpropanamide (PubChem CID 12836607) has the molecular formula C19H25NO2S and a molecular weight of 331.48 g/mol. Its IUPAC name is 2-[(6aR,10aR)-11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl]-N,N-dimethylpropanamide.

Molecular Properties

Compound Name2-[(6aR,10aR)-11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl]-N,N-dimethylpropanamide
PubChem CID12836607
Molecular FormulaC19H25NO2S
Molecular Weight331.48 g/mol
Exact Mass331.16
IUPAC Name2-[(6aR,10aR)-11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl]-N,N-dimethylpropanamide
SMILESCC(C(=O)N(C)C)c1ccc2c(c1)SC[C@@H]1CCCC[C@H]1C2=O
InChIInChI=1S/C19H25NO2S/c1-12(19(22)20(2)3)13-8-9-16-17(10-13)23-11-14-6-4-5-7-15(14)18(16)21/h8-10,12,14-15H,4-7,11H2,1-3H3/t12?,14-,15+/m0/s1
InChIKeyDVZKXLYXWWQKDT-JQXSQYPDSA-N
XLogP3.97
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.48
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[(6aR,10aR)-11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl]-N,N-dimethylpropanamide 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 2-[(6aR,10aR)-11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl]-N,N-dimethylpropanamide?
The IUPAC name of 2-[(6aR,10aR)-11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl]-N,N-dimethylpropanamide (CID 12836607) is 2-[(6aR,10aR)-11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl]-N,N-dimethylpropanamide.
What is the SMILES notation for 2-[(6aR,10aR)-11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl]-N,N-dimethylpropanamide?
The canonical SMILES for 2-[(6aR,10aR)-11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl]-N,N-dimethylpropanamide is CC(C(=O)N(C)C)c1ccc2c(c1)SC[C@@H]1CCCC[C@H]1C2=O.
What is the InChIKey of 2-[(6aR,10aR)-11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl]-N,N-dimethylpropanamide?
The InChIKey is DVZKXLYXWWQKDT-JQXSQYPDSA-N. The full InChI is InChI=1S/C19H25NO2S/c1-12(19(22)20(2)3)13-8-9-16-17(10-13)23-11-14-6-4-5-7-15(14)18(16)21/h8-10,12,14-15H,4-7,11H2,1-3H3/t12?,14-,15+/m0/s1.
What are the key properties of 2-[(6aR,10aR)-11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl]-N,N-dimethylpropanamide?
2-[(6aR,10aR)-11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl]-N,N-dimethylpropanamide has a molecular weight of 331.48 g/mol, XLogP of 3.97, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6aR,10aR)-11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl]-N,N-dimethylpropanamide is sourced from PubChem (CID 12836607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).