2-(5,6-dimethoxy-1,1-dioxo-1-benzothiophen-3-yl)-1-piperidin-1-ylethanone

C17H21NO5S — CID 16639709

IUPAC2-(5,6-dimethoxy-1,1-dioxo-1-benzothiophen-3-yl)-1-piperidin-1-ylethanone
SMILESCOc1cc2c(cc1OC)S(=O)(=O)C=C2CC(=O)N1CCCCC1
InChIInChI=1S/C17H21NO5S/c1-22-14-9-13-12(8-17(19)18-6-4-3-5-7-18)11-24(20,21)16(13)10-15(14)23-2/h9-11H,3-8H2,1-2H3
InChIKeyFRLBXXBBEYHAKC-UHFFFAOYSA-N
MW351.42 g/mol
LogP2.23
Rot. Bonds4

About 2-(5,6-dimethoxy-1,1-dioxo-1-benzothiophen-3-yl)-1-piperidin-1-ylethanone

2-(5,6-dimethoxy-1,1-dioxo-1-benzothiophen-3-yl)-1-piperidin-1-ylethanone (PubChem CID 16639709) has the molecular formula C17H21NO5S and a molecular weight of 351.42 g/mol. Its IUPAC name is 2-(5,6-dimethoxy-1,1-dioxo-1-benzothiophen-3-yl)-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-(5,6-dimethoxy-1,1-dioxo-1-benzothiophen-3-yl)-1-piperidin-1-ylethanone
PubChem CID16639709
Molecular FormulaC17H21NO5S
Molecular Weight351.42 g/mol
Exact Mass351.11
IUPAC Name2-(5,6-dimethoxy-1,1-dioxo-1-benzothiophen-3-yl)-1-piperidin-1-ylethanone
SMILESCOc1cc2c(cc1OC)S(=O)(=O)C=C2CC(=O)N1CCCCC1
InChIInChI=1S/C17H21NO5S/c1-22-14-9-13-12(8-17(19)18-6-4-3-5-7-18)11-24(20,21)16(13)10-15(14)23-2/h9-11H,3-8H2,1-2H3
InChIKeyFRLBXXBBEYHAKC-UHFFFAOYSA-N
XLogP2.23
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.42
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(5,6-dimethoxy-1,1-dioxo-1-benzothiophen-3-yl)-1-piperidin-1-ylethanone 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-(5,6-dimethoxy-1,1-dioxo-1-benzothiophen-3-yl)-1-piperidin-1-ylethanone?
The IUPAC name of 2-(5,6-dimethoxy-1,1-dioxo-1-benzothiophen-3-yl)-1-piperidin-1-ylethanone (CID 16639709) is 2-(5,6-dimethoxy-1,1-dioxo-1-benzothiophen-3-yl)-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-(5,6-dimethoxy-1,1-dioxo-1-benzothiophen-3-yl)-1-piperidin-1-ylethanone?
The canonical SMILES for 2-(5,6-dimethoxy-1,1-dioxo-1-benzothiophen-3-yl)-1-piperidin-1-ylethanone is COc1cc2c(cc1OC)S(=O)(=O)C=C2CC(=O)N1CCCCC1.
What is the InChIKey of 2-(5,6-dimethoxy-1,1-dioxo-1-benzothiophen-3-yl)-1-piperidin-1-ylethanone?
The InChIKey is FRLBXXBBEYHAKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO5S/c1-22-14-9-13-12(8-17(19)18-6-4-3-5-7-18)11-24(20,21)16(13)10-15(14)23-2/h9-11H,3-8H2,1-2H3.
What are the key properties of 2-(5,6-dimethoxy-1,1-dioxo-1-benzothiophen-3-yl)-1-piperidin-1-ylethanone?
2-(5,6-dimethoxy-1,1-dioxo-1-benzothiophen-3-yl)-1-piperidin-1-ylethanone has a molecular weight of 351.42 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6-dimethoxy-1,1-dioxo-1-benzothiophen-3-yl)-1-piperidin-1-ylethanone is sourced from PubChem (CID 16639709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).