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

C13H15NO4S — CID 83080752

IUPAC2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1(C2CS(=O)(=O)c3ccccc32)CCCN1
InChIInChI=1S/C13H15NO4S/c15-12(16)13(6-3-7-14-13)10-8-19(17,18)11-5-2-1-4-9(10)11/h1-2,4-5,10,14H,3,6-8H2,(H,15,16)
InChIKeyCSQMPRXMZMHICA-UHFFFAOYSA-N
MW281.33 g/mol
LogP0.76
Rot. Bonds2

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

2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)pyrrolidine-2-carboxylic acid (PubChem CID 83080752) has the molecular formula C13H15NO4S and a molecular weight of 281.33 g/mol. Its IUPAC name is 2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)pyrrolidine-2-carboxylic acid
PubChem CID83080752
Molecular FormulaC13H15NO4S
Molecular Weight281.33 g/mol
Exact Mass281.07
IUPAC Name2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1(C2CS(=O)(=O)c3ccccc32)CCCN1
InChIInChI=1S/C13H15NO4S/c15-12(16)13(6-3-7-14-13)10-8-19(17,18)11-5-2-1-4-9(10)11/h1-2,4-5,10,14H,3,6-8H2,(H,15,16)
InChIKeyCSQMPRXMZMHICA-UHFFFAOYSA-N
XLogP0.76
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-methylazetidin-3-yl)-2,3-dihydro-1-benzothiophene 1,1-dioxide
CID 79451210
(3S)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-ol
CID 94848528
1-[1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)cyclopentyl]-N-methylmethanamine
CID 55107032
1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-4,4-dimethylcyclohexan-1-amine
CID 65420749
1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-4-methylcyclohexan-1-amine
CID 65420282
N-[[1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)cyclopentyl]methyl]propan-2-amine
CID 62724602
2-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)amino]propanoic acid
CID 43638679
1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-2,3-dihydroinden-1-amine
CID 65403749
1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-3-ethylpyrrolidine-3-carboxylic acid
CID 63148290
2-[1-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)sulfanylmethyl]cyclopropyl]acetic acid
CID 65441298
N-[[1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)cyclopropyl]methyl]propan-1-amine
CID 66024668
2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-3-methylbutanoic acid
CID 61129701

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)pyrrolidine-2-carboxylic acid (CID 83080752) is 2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)pyrrolidine-2-carboxylic acid is O=C(O)C1(C2CS(=O)(=O)c3ccccc32)CCCN1.
What is the InChIKey of 2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)pyrrolidine-2-carboxylic acid?
The InChIKey is CSQMPRXMZMHICA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4S/c15-12(16)13(6-3-7-14-13)10-8-19(17,18)11-5-2-1-4-9(10)11/h1-2,4-5,10,14H,3,6-8H2,(H,15,16).
What are the key properties of 2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)pyrrolidine-2-carboxylic acid?
2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)pyrrolidine-2-carboxylic acid has a molecular weight of 281.33 g/mol, XLogP of 0.76, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 83080752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).