1-(6-methyl-8-phenyl-4,5,7,8-tetrahydrothieno[2,3-d]azepin-2-yl)ethanone;trifluoroborane;hydrochloride

C17H20BClF3NOS — CID 159800634

IUPAC1-(6-methyl-8-phenyl-4,5,7,8-tetrahydrothieno[2,3-d]azepin-2-yl)ethanone;trifluoroborane;hydrochloride
SMILESCC(=O)c1cc2c(s1)C(c1ccccc1)CN(C)CC2.Cl.FB(F)F
InChIInChI=1S/C17H19NOS.BF3.ClH/c1-12(19)16-10-14-8-9-18(2)11-15(17(14)20-16)13-6-4-3-5-7-13;2-1(3)4;/h3-7,10,15H,8-9,11H2,1-2H3;;1H
InChIKeyNJSWXNYAJSVWSV-UHFFFAOYSA-N
MW389.68 g/mol
LogP4.87
Rot. Bonds2

About 1-(6-methyl-8-phenyl-4,5,7,8-tetrahydrothieno[2,3-d]azepin-2-yl)ethanone;trifluoroborane;hydrochloride

1-(6-methyl-8-phenyl-4,5,7,8-tetrahydrothieno[2,3-d]azepin-2-yl)ethanone;trifluoroborane;hydrochloride (PubChem CID 159800634) has the molecular formula C17H20BClF3NOS and a molecular weight of 389.68 g/mol. Its IUPAC name is 1-(6-methyl-8-phenyl-4,5,7,8-tetrahydrothieno[2,3-d]azepin-2-yl)ethanone;trifluoroborane;hydrochloride.

Molecular Properties

Compound Name1-(6-methyl-8-phenyl-4,5,7,8-tetrahydrothieno[2,3-d]azepin-2-yl)ethanone;trifluoroborane;hydrochloride
PubChem CID159800634
Molecular FormulaC17H20BClF3NOS
Molecular Weight389.68 g/mol
Exact Mass389.10
IUPAC Name1-(6-methyl-8-phenyl-4,5,7,8-tetrahydrothieno[2,3-d]azepin-2-yl)ethanone;trifluoroborane;hydrochloride
SMILESCC(=O)c1cc2c(s1)C(c1ccccc1)CN(C)CC2.Cl.FB(F)F
InChIInChI=1S/C17H19NOS.BF3.ClH/c1-12(19)16-10-14-8-9-18(2)11-15(17(14)20-16)13-6-4-3-5-7-13;2-1(3)4;/h3-7,10,15H,8-9,11H2,1-2H3;;1H
InChIKeyNJSWXNYAJSVWSV-UHFFFAOYSA-N
XLogP4.87
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.68
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(6-methyl-8-phenyl-4,5,7,8-tetrahydrothieno[2,3-d]azepin-2-yl)ethanone;trifluoroborane;hydrochloride with MolForge

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

Launch Full Analysis

Related Compounds

2,6-dimethyl-8-phenyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine
CID 19864320
3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol;hydrochloride
CID 45262761
(Z)-but-2-enedioate;7,8-dimethoxy-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine
CID 20838253
(5S)-8-bromo-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol
CID 6604885
(Z)-but-2-enedioic acid;(5R)-3,8-dimethyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-amine
CID 67923454
(3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl) N-ethylcarbamate
CID 70617943
1,3-dichloro-6-methyl-4-phenyl-4,5,7,8-tetrahydrothieno[3,4-d]azepine
CID 19826884
8-bromo-7-methoxy-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine
CID 12928531
6,9-dichloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol;hydrochloride
CID 45261596
[(5S)-8-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl] pentanoate
CID 13050694
5-acetyl-N-[2-(4-methyl-2-phenylpiperazin-1-yl)ethyl]thiophene-2-carboxamide
CID 42958850
[(5S)-8-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl] decanoate
CID 13050700

Frequently Asked Questions

What is the IUPAC name of 1-(6-methyl-8-phenyl-4,5,7,8-tetrahydrothieno[2,3-d]azepin-2-yl)ethanone;trifluoroborane;hydrochloride?
The IUPAC name of 1-(6-methyl-8-phenyl-4,5,7,8-tetrahydrothieno[2,3-d]azepin-2-yl)ethanone;trifluoroborane;hydrochloride (CID 159800634) is 1-(6-methyl-8-phenyl-4,5,7,8-tetrahydrothieno[2,3-d]azepin-2-yl)ethanone;trifluoroborane;hydrochloride.
What is the SMILES notation for 1-(6-methyl-8-phenyl-4,5,7,8-tetrahydrothieno[2,3-d]azepin-2-yl)ethanone;trifluoroborane;hydrochloride?
The canonical SMILES for 1-(6-methyl-8-phenyl-4,5,7,8-tetrahydrothieno[2,3-d]azepin-2-yl)ethanone;trifluoroborane;hydrochloride is CC(=O)c1cc2c(s1)C(c1ccccc1)CN(C)CC2.Cl.FB(F)F.
What is the InChIKey of 1-(6-methyl-8-phenyl-4,5,7,8-tetrahydrothieno[2,3-d]azepin-2-yl)ethanone;trifluoroborane;hydrochloride?
The InChIKey is NJSWXNYAJSVWSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NOS.BF3.ClH/c1-12(19)16-10-14-8-9-18(2)11-15(17(14)20-16)13-6-4-3-5-7-13;2-1(3)4;/h3-7,10,15H,8-9,11H2,1-2H3;;1H.
What are the key properties of 1-(6-methyl-8-phenyl-4,5,7,8-tetrahydrothieno[2,3-d]azepin-2-yl)ethanone;trifluoroborane;hydrochloride?
1-(6-methyl-8-phenyl-4,5,7,8-tetrahydrothieno[2,3-d]azepin-2-yl)ethanone;trifluoroborane;hydrochloride has a molecular weight of 389.68 g/mol, XLogP of 4.87, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methyl-8-phenyl-4,5,7,8-tetrahydrothieno[2,3-d]azepin-2-yl)ethanone;trifluoroborane;hydrochloride is sourced from PubChem (CID 159800634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).