1-(1-benzothiophene-2-carbonyl)-2-ethylpyrrolidine-2-carboxylic acid

C16H17NO3S — CID 83058030

IUPAC1-(1-benzothiophene-2-carbonyl)-2-ethylpyrrolidine-2-carboxylic acid
SMILESCCC1(C(=O)O)CCCN1C(=O)c1cc2ccccc2s1
InChIInChI=1S/C16H17NO3S/c1-2-16(15(19)20)8-5-9-17(16)14(18)13-10-11-6-3-4-7-12(11)21-13/h3-4,6-7,10H,2,5,8-9H2,1H3,(H,19,20)
InChIKeyYPBZOFRHKVGLRB-UHFFFAOYSA-N
MW303.38 g/mol
LogP3.37
Rot. Bonds3

About 1-(1-benzothiophene-2-carbonyl)-2-ethylpyrrolidine-2-carboxylic acid

1-(1-benzothiophene-2-carbonyl)-2-ethylpyrrolidine-2-carboxylic acid (PubChem CID 83058030) has the molecular formula C16H17NO3S and a molecular weight of 303.38 g/mol. Its IUPAC name is 1-(1-benzothiophene-2-carbonyl)-2-ethylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(1-benzothiophene-2-carbonyl)-2-ethylpyrrolidine-2-carboxylic acid
PubChem CID83058030
Molecular FormulaC16H17NO3S
Molecular Weight303.38 g/mol
Exact Mass303.09
IUPAC Name1-(1-benzothiophene-2-carbonyl)-2-ethylpyrrolidine-2-carboxylic acid
SMILESCCC1(C(=O)O)CCCN1C(=O)c1cc2ccccc2s1
InChIInChI=1S/C16H17NO3S/c1-2-16(15(19)20)8-5-9-17(16)14(18)13-10-11-6-3-4-7-12(11)21-13/h3-4,6-7,10H,2,5,8-9H2,1H3,(H,19,20)
InChIKeyYPBZOFRHKVGLRB-UHFFFAOYSA-N
XLogP3.37
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-ethyl-1-(5-nitrothiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 83075571
2-ethyl-1-(1,2-oxazole-3-carbonyl)pyrrolidine-2-carboxylic acid
CID 83075548
1-benzothiophen-2-yl-(3,3-dimethylpyrrolidin-1-yl)methanone
CID 69201847
1-(3,4-dichlorobenzoyl)-2-ethylpyrrolidine-2-carboxylic acid
CID 83076119
1-(4-amino-2-fluorobenzoyl)-2-ethylpyrrolidine-2-carboxylic acid
CID 107794821
1-(1,3-dihydroisoindole-2-carbonyl)-2-ethylpyrrolidine-2-carboxylic acid
CID 83063858
2-ethyl-1-(3-phenylpropanoyl)pyrrolidine-2-carboxylic acid
CID 83076112
2-ethyl-1-(2-fluoro-3-methylbenzoyl)pyrrolidine-2-carboxylic acid
CID 83075485
2-ethyl-1-(2-hydroxy-5-methylbenzoyl)pyrrolidine-2-carboxylic acid
CID 83075957
2-ethyl-1-(1H-indazole-3-carbonyl)pyrrolidine-2-carboxylic acid
CID 83059025
1-[(3-chlorophenyl)methylcarbamoyl]-2-ethylpyrrolidine-2-carboxylic acid
CID 83064334
(2R)-2-ethylpyrrolidine-1,2-dicarboxylic acid
CID 91369752

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophene-2-carbonyl)-2-ethylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(1-benzothiophene-2-carbonyl)-2-ethylpyrrolidine-2-carboxylic acid (CID 83058030) is 1-(1-benzothiophene-2-carbonyl)-2-ethylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(1-benzothiophene-2-carbonyl)-2-ethylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(1-benzothiophene-2-carbonyl)-2-ethylpyrrolidine-2-carboxylic acid is CCC1(C(=O)O)CCCN1C(=O)c1cc2ccccc2s1.
What is the InChIKey of 1-(1-benzothiophene-2-carbonyl)-2-ethylpyrrolidine-2-carboxylic acid?
The InChIKey is YPBZOFRHKVGLRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3S/c1-2-16(15(19)20)8-5-9-17(16)14(18)13-10-11-6-3-4-7-12(11)21-13/h3-4,6-7,10H,2,5,8-9H2,1H3,(H,19,20).
What are the key properties of 1-(1-benzothiophene-2-carbonyl)-2-ethylpyrrolidine-2-carboxylic acid?
1-(1-benzothiophene-2-carbonyl)-2-ethylpyrrolidine-2-carboxylic acid has a molecular weight of 303.38 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophene-2-carbonyl)-2-ethylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 83058030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).