1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-4-methylpiperidine-2-carboxylic acid

C15H19NO4S — CID 114426752

IUPAC1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-4-methylpiperidine-2-carboxylic acid
SMILESCC1CCN(C2CS(=O)(=O)c3ccccc32)C(C(=O)O)C1
InChIInChI=1S/C15H19NO4S/c1-10-6-7-16(12(8-10)15(17)18)13-9-21(19,20)14-5-3-2-4-11(13)14/h2-5,10,12-13H,6-9H2,1H3,(H,17,18)
InChIKeyQTDVWZXDUJYUNU-UHFFFAOYSA-N
MW309.39 g/mol
LogP1.70
Rot. Bonds2

About 1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-4-methylpiperidine-2-carboxylic acid

1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-4-methylpiperidine-2-carboxylic acid (PubChem CID 114426752) has the molecular formula C15H19NO4S and a molecular weight of 309.39 g/mol. Its IUPAC name is 1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-4-methylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-4-methylpiperidine-2-carboxylic acid
PubChem CID114426752
Molecular FormulaC15H19NO4S
Molecular Weight309.39 g/mol
Exact Mass309.10
IUPAC Name1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-4-methylpiperidine-2-carboxylic acid
SMILESCC1CCN(C2CS(=O)(=O)c3ccccc32)C(C(=O)O)C1
InChIInChI=1S/C15H19NO4S/c1-10-6-7-16(12(8-10)15(17)18)13-9-21(19,20)14-5-3-2-4-11(13)14/h2-5,10,12-13H,6-9H2,1H3,(H,17,18)
InChIKeyQTDVWZXDUJYUNU-UHFFFAOYSA-N
XLogP1.70
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-4-methylpiperidine-2-carboxylic acid?
The IUPAC name of 1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-4-methylpiperidine-2-carboxylic acid (CID 114426752) is 1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-4-methylpiperidine-2-carboxylic acid.
What is the SMILES notation for 1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-4-methylpiperidine-2-carboxylic acid?
The canonical SMILES for 1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-4-methylpiperidine-2-carboxylic acid is CC1CCN(C2CS(=O)(=O)c3ccccc32)C(C(=O)O)C1.
What is the InChIKey of 1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-4-methylpiperidine-2-carboxylic acid?
The InChIKey is QTDVWZXDUJYUNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4S/c1-10-6-7-16(12(8-10)15(17)18)13-9-21(19,20)14-5-3-2-4-11(13)14/h2-5,10,12-13H,6-9H2,1H3,(H,17,18).
What are the key properties of 1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-4-methylpiperidine-2-carboxylic acid?
1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-4-methylpiperidine-2-carboxylic acid has a molecular weight of 309.39 g/mol, XLogP of 1.70, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-4-methylpiperidine-2-carboxylic acid is sourced from PubChem (CID 114426752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).