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

C15H19NO4S — CID 63148290

IUPAC1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-3-ethylpyrrolidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCN(C2CS(=O)(=O)c3ccccc32)C1
InChIInChI=1S/C15H19NO4S/c1-2-15(14(17)18)7-8-16(10-15)12-9-21(19,20)13-6-4-3-5-11(12)13/h3-6,12H,2,7-10H2,1H3,(H,17,18)
InChIKeyKLODVNULQQEHBI-UHFFFAOYSA-N
MW309.39 g/mol
LogP1.70
Rot. Bonds3

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

1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-3-ethylpyrrolidine-3-carboxylic acid (PubChem CID 63148290) 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)-3-ethylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-3-ethylpyrrolidine-3-carboxylic acid
PubChem CID63148290
Molecular FormulaC15H19NO4S
Molecular Weight309.39 g/mol
Exact Mass309.10
IUPAC Name1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-3-ethylpyrrolidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCN(C2CS(=O)(=O)c3ccccc32)C1
InChIInChI=1S/C15H19NO4S/c1-2-15(14(17)18)7-8-16(10-15)12-9-21(19,20)13-6-4-3-5-11(12)13/h3-6,12H,2,7-10H2,1H3,(H,17,18)
InChIKeyKLODVNULQQEHBI-UHFFFAOYSA-N
XLogP1.70
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
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)-3-ethylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-3-ethylpyrrolidine-3-carboxylic acid (CID 63148290) is 1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-3-ethylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-3-ethylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-3-ethylpyrrolidine-3-carboxylic acid is CCC1(C(=O)O)CCN(C2CS(=O)(=O)c3ccccc32)C1.
What is the InChIKey of 1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-3-ethylpyrrolidine-3-carboxylic acid?
The InChIKey is KLODVNULQQEHBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4S/c1-2-15(14(17)18)7-8-16(10-15)12-9-21(19,20)13-6-4-3-5-11(12)13/h3-6,12H,2,7-10H2,1H3,(H,17,18).
What are the key properties of 1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-3-ethylpyrrolidine-3-carboxylic acid?
1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-3-ethylpyrrolidine-3-carboxylic acid has a molecular weight of 309.39 g/mol, XLogP of 1.70, 3 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)-3-ethylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63148290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).