1-(1-benzothiophen-3-ylmethyl)-5-oxopyrrolidine-3-carboxylic acid

C14H13NO3S — CID 51087745

IUPAC1-(1-benzothiophen-3-ylmethyl)-5-oxopyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CC(=O)N(Cc2csc3ccccc23)C1
InChIInChI=1S/C14H13NO3S/c16-13-5-9(14(17)18)6-15(13)7-10-8-19-12-4-2-1-3-11(10)12/h1-4,8-9H,5-7H2,(H,17,18)
InChIKeyFXBSWBHNUVYUBS-UHFFFAOYSA-N
MW275.33 g/mol
LogP2.33
Rot. Bonds3

About 1-(1-benzothiophen-3-ylmethyl)-5-oxopyrrolidine-3-carboxylic acid

1-(1-benzothiophen-3-ylmethyl)-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 51087745) has the molecular formula C14H13NO3S and a molecular weight of 275.33 g/mol. Its IUPAC name is 1-(1-benzothiophen-3-ylmethyl)-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(1-benzothiophen-3-ylmethyl)-5-oxopyrrolidine-3-carboxylic acid
PubChem CID51087745
Molecular FormulaC14H13NO3S
Molecular Weight275.33 g/mol
Exact Mass275.06
IUPAC Name1-(1-benzothiophen-3-ylmethyl)-5-oxopyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CC(=O)N(Cc2csc3ccccc23)C1
InChIInChI=1S/C14H13NO3S/c16-13-5-9(14(17)18)6-15(13)7-10-8-19-12-4-2-1-3-11(10)12/h1-4,8-9H,5-7H2,(H,17,18)
InChIKeyFXBSWBHNUVYUBS-UHFFFAOYSA-N
XLogP2.33
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-benzothiophen-3-ylmethyl)-4-sulfanylpyrrolidin-2-one
CID 168709584
[1-(1-benzothiophen-3-ylmethyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168673840
1-(1-benzothiophen-3-ylmethyl)-4-phenylpiperidine-2,6-dione
CID 2826170
(3S)-5-oxo-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrolidine-3-carboxylic acid
CID 95123541
1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 83192525
(3S)-5-oxo-1-[(2-pyrazol-1-ylphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 95142649
4-(1-benzothiophen-3-ylmethyl)morpholine-3,5-dione
CID 2732786
(3R)-1-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 94068392
1-(1H-indazol-4-ylmethyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691481
4-[(1-benzothiophen-3-ylmethylamino)methyl]cyclohexane-1-carboxylic acid
CID 79529921
1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 2739200
2-[1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]acetic acid
CID 63738099

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-3-ylmethyl)-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(1-benzothiophen-3-ylmethyl)-5-oxopyrrolidine-3-carboxylic acid (CID 51087745) is 1-(1-benzothiophen-3-ylmethyl)-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(1-benzothiophen-3-ylmethyl)-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(1-benzothiophen-3-ylmethyl)-5-oxopyrrolidine-3-carboxylic acid is O=C(O)C1CC(=O)N(Cc2csc3ccccc23)C1.
What is the InChIKey of 1-(1-benzothiophen-3-ylmethyl)-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is FXBSWBHNUVYUBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO3S/c16-13-5-9(14(17)18)6-15(13)7-10-8-19-12-4-2-1-3-11(10)12/h1-4,8-9H,5-7H2,(H,17,18).
What are the key properties of 1-(1-benzothiophen-3-ylmethyl)-5-oxopyrrolidine-3-carboxylic acid?
1-(1-benzothiophen-3-ylmethyl)-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 275.33 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-3-ylmethyl)-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 51087745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).