2-[3-(2-oxopyrrolidin-1-yl)piperidine-1-carbonyl]-1-benzothiophene-4-carboxylic acid

C19H20N2O4S — CID 167758086

IUPAC2-[3-(2-oxopyrrolidin-1-yl)piperidine-1-carbonyl]-1-benzothiophene-4-carboxylic acid
SMILESO=C(O)c1cccc2sc(C(=O)N3CCCC(N4CCCC4=O)C3)cc12
InChIInChI=1S/C19H20N2O4S/c22-17-7-3-9-21(17)12-4-2-8-20(11-12)18(23)16-10-14-13(19(24)25)5-1-6-15(14)26-16/h1,5-6,10,12H,2-4,7-9,11H2,(H,24,25)
InChIKeySRGWXYUEWDXZCP-UHFFFAOYSA-N
MW372.45 g/mol
LogP2.83
Rot. Bonds3

About 2-[3-(2-oxopyrrolidin-1-yl)piperidine-1-carbonyl]-1-benzothiophene-4-carboxylic acid

2-[3-(2-oxopyrrolidin-1-yl)piperidine-1-carbonyl]-1-benzothiophene-4-carboxylic acid (PubChem CID 167758086) has the molecular formula C19H20N2O4S and a molecular weight of 372.45 g/mol. Its IUPAC name is 2-[3-(2-oxopyrrolidin-1-yl)piperidine-1-carbonyl]-1-benzothiophene-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-(2-oxopyrrolidin-1-yl)piperidine-1-carbonyl]-1-benzothiophene-4-carboxylic acid
PubChem CID167758086
Molecular FormulaC19H20N2O4S
Molecular Weight372.45 g/mol
Exact Mass372.11
IUPAC Name2-[3-(2-oxopyrrolidin-1-yl)piperidine-1-carbonyl]-1-benzothiophene-4-carboxylic acid
SMILESO=C(O)c1cccc2sc(C(=O)N3CCCC(N4CCCC4=O)C3)cc12
InChIInChI=1S/C19H20N2O4S/c22-17-7-3-9-21(17)12-4-2-8-20(11-12)18(23)16-10-14-13(19(24)25)5-1-6-15(14)26-16/h1,5-6,10,12H,2-4,7-9,11H2,(H,24,25)
InChIKeySRGWXYUEWDXZCP-UHFFFAOYSA-N
XLogP2.83
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(1H-1,2,4-triazol-5-yl)pyrrolidine-1-carbonyl]-1-benzothiophene-4-carboxylic acid
CID 166402862
(3R)-1-(4-fluoro-1-benzothiophene-2-carbonyl)piperidine-3-carboxylic acid
CID 51888649
1-[1-(1,3-thiazole-5-carbonyl)piperidin-3-yl]piperidin-2-one
CID 166186927
1-[(3S)-1-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]piperidin-3-yl]pyrrolidin-2-one
CID 97235238
1-[(3S)-1-[(E)-3-(2-methylphenyl)but-2-enoyl]piperidin-3-yl]pyrrolidin-2-one
CID 98524916
1-[1-(3-hydroxy-3-phenylbutanoyl)piperidin-3-yl]pyrrolidin-2-one
CID 110025342
1-[(3S)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)piperidin-3-yl]imidazolidin-2-one
CID 95585851
1-[(3S)-1-(3-methyl-1-benzothiophene-2-carbonyl)piperidin-3-yl]imidazolidin-2-one
CID 95585674
1-[1-[1-(2-fluorobenzoyl)piperidine-3-carbonyl]piperidin-4-yl]pyrrolidin-2-one
CID 134799253
2-(2,3-difluorobenzoyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82855932
4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)benzoic acid
CID 82856451
methyl 2-chloro-5-[[(3R)-3-(2-oxopyrrolidin-1-yl)piperidine-1-carbonyl]amino]benzoate
CID 97433884

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-oxopyrrolidin-1-yl)piperidine-1-carbonyl]-1-benzothiophene-4-carboxylic acid?
The IUPAC name of 2-[3-(2-oxopyrrolidin-1-yl)piperidine-1-carbonyl]-1-benzothiophene-4-carboxylic acid (CID 167758086) is 2-[3-(2-oxopyrrolidin-1-yl)piperidine-1-carbonyl]-1-benzothiophene-4-carboxylic acid.
What is the SMILES notation for 2-[3-(2-oxopyrrolidin-1-yl)piperidine-1-carbonyl]-1-benzothiophene-4-carboxylic acid?
The canonical SMILES for 2-[3-(2-oxopyrrolidin-1-yl)piperidine-1-carbonyl]-1-benzothiophene-4-carboxylic acid is O=C(O)c1cccc2sc(C(=O)N3CCCC(N4CCCC4=O)C3)cc12.
What is the InChIKey of 2-[3-(2-oxopyrrolidin-1-yl)piperidine-1-carbonyl]-1-benzothiophene-4-carboxylic acid?
The InChIKey is SRGWXYUEWDXZCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4S/c22-17-7-3-9-21(17)12-4-2-8-20(11-12)18(23)16-10-14-13(19(24)25)5-1-6-15(14)26-16/h1,5-6,10,12H,2-4,7-9,11H2,(H,24,25).
What are the key properties of 2-[3-(2-oxopyrrolidin-1-yl)piperidine-1-carbonyl]-1-benzothiophene-4-carboxylic acid?
2-[3-(2-oxopyrrolidin-1-yl)piperidine-1-carbonyl]-1-benzothiophene-4-carboxylic acid has a molecular weight of 372.45 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-oxopyrrolidin-1-yl)piperidine-1-carbonyl]-1-benzothiophene-4-carboxylic acid is sourced from PubChem (CID 167758086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).