1-(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)-3-methylpiperidin-4-one

C17H19NO3S — CID 126789375

IUPAC1-(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)-3-methylpiperidin-4-one
SMILESCOc1ccc2sc(C(=O)N3CCC(=O)C(C)C3)c(C)c2c1
InChIInChI=1S/C17H19NO3S/c1-10-9-18(7-6-14(10)19)17(20)16-11(2)13-8-12(21-3)4-5-15(13)22-16/h4-5,8,10H,6-7,9H2,1-3H3
InChIKeyFFWBKNVQBZHASM-UHFFFAOYSA-N
MW317.41 g/mol
LogP3.27
Rot. Bonds2

About 1-(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)-3-methylpiperidin-4-one

1-(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)-3-methylpiperidin-4-one (PubChem CID 126789375) has the molecular formula C17H19NO3S and a molecular weight of 317.41 g/mol. Its IUPAC name is 1-(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)-3-methylpiperidin-4-one.

Molecular Properties

Compound Name1-(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)-3-methylpiperidin-4-one
PubChem CID126789375
Molecular FormulaC17H19NO3S
Molecular Weight317.41 g/mol
Exact Mass317.11
IUPAC Name1-(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)-3-methylpiperidin-4-one
SMILESCOc1ccc2sc(C(=O)N3CCC(=O)C(C)C3)c(C)c2c1
InChIInChI=1S/C17H19NO3S/c1-10-9-18(7-6-14(10)19)17(20)16-11(2)13-8-12(21-3)4-5-15(13)22-16/h4-5,8,10H,6-7,9H2,1-3H3
InChIKeyFFWBKNVQBZHASM-UHFFFAOYSA-N
XLogP3.27
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)-3-methylpiperidin-4-one 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

[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-(5-methoxy-3-methyl-1-benzothiophen-2-yl)methanone
CID 124611699
[3-(diethylamino)pyrrolidin-1-yl]-(5-methoxy-3-methyl-1-benzothiophen-2-yl)methanone
CID 126783787
4-(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)morpholine-2-carboxylic acid
CID 119239356
(5-methoxy-3-methyl-1-benzothiophen-2-yl)-(3-methylsulfonylpiperidin-1-yl)methanone
CID 136531563
(5-methoxy-3-methyl-1-benzothiophen-2-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120997914
(5-methoxy-3-methyl-1-benzothiophen-2-yl)-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119545231
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-methoxy-3-methyl-1-benzothiophen-2-yl)methanone
CID 120808297
(2,3-dimethylpiperazin-1-yl)-(5-methoxy-3-methyl-1-benzothiophen-2-yl)methanone
CID 120570048
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-methoxy-3-methyl-1-benzothiophen-2-yl)methanone;hydrochloride
CID 120808296
(3S)-1-(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)-3-methylpyrrolidine-3-carboxamide
CID 100635966
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(5-methoxy-3-methyl-1-benzothiophen-2-yl)methanone
CID 120744668
(6-methoxy-3-methyl-1-benzothiophen-2-yl)-piperidin-1-ylmethanone
CID 177382285

Frequently Asked Questions

What is the IUPAC name of 1-(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)-3-methylpiperidin-4-one?
The IUPAC name of 1-(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)-3-methylpiperidin-4-one (CID 126789375) is 1-(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)-3-methylpiperidin-4-one.
What is the SMILES notation for 1-(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)-3-methylpiperidin-4-one?
The canonical SMILES for 1-(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)-3-methylpiperidin-4-one is COc1ccc2sc(C(=O)N3CCC(=O)C(C)C3)c(C)c2c1.
What is the InChIKey of 1-(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)-3-methylpiperidin-4-one?
The InChIKey is FFWBKNVQBZHASM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3S/c1-10-9-18(7-6-14(10)19)17(20)16-11(2)13-8-12(21-3)4-5-15(13)22-16/h4-5,8,10H,6-7,9H2,1-3H3.
What are the key properties of 1-(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)-3-methylpiperidin-4-one?
1-(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)-3-methylpiperidin-4-one has a molecular weight of 317.41 g/mol, XLogP of 3.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)-3-methylpiperidin-4-one is sourced from PubChem (CID 126789375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).