1-[3-[4-(1-benzothiophene-2-carbonyl)piperazine-1-carbonyl]-4-chlorophenyl]pyrrolidin-2-one

C24H22ClN3O3S — CID 166264169

IUPAC1-[3-[4-(1-benzothiophene-2-carbonyl)piperazine-1-carbonyl]-4-chlorophenyl]pyrrolidin-2-one
SMILESO=C(c1cc2ccccc2s1)N1CCN(C(=O)c2cc(N3CCCC3=O)ccc2Cl)CC1
InChIInChI=1S/C24H22ClN3O3S/c25-19-8-7-17(28-9-3-6-22(28)29)15-18(19)23(30)26-10-12-27(13-11-26)24(31)21-14-16-4-1-2-5-20(16)32-21/h1-2,4-5,7-8,14-15H,3,6,9-13H2
InChIKeyXVYMUGNZDFAGPH-UHFFFAOYSA-N
MW467.98 g/mol
LogP4.28
Rot. Bonds3

About 1-[3-[4-(1-benzothiophene-2-carbonyl)piperazine-1-carbonyl]-4-chlorophenyl]pyrrolidin-2-one

1-[3-[4-(1-benzothiophene-2-carbonyl)piperazine-1-carbonyl]-4-chlorophenyl]pyrrolidin-2-one (PubChem CID 166264169) has the molecular formula C24H22ClN3O3S and a molecular weight of 467.98 g/mol. Its IUPAC name is 1-[3-[4-(1-benzothiophene-2-carbonyl)piperazine-1-carbonyl]-4-chlorophenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[4-(1-benzothiophene-2-carbonyl)piperazine-1-carbonyl]-4-chlorophenyl]pyrrolidin-2-one
PubChem CID166264169
Molecular FormulaC24H22ClN3O3S
Molecular Weight467.98 g/mol
Exact Mass467.11
IUPAC Name1-[3-[4-(1-benzothiophene-2-carbonyl)piperazine-1-carbonyl]-4-chlorophenyl]pyrrolidin-2-one
SMILESO=C(c1cc2ccccc2s1)N1CCN(C(=O)c2cc(N3CCCC3=O)ccc2Cl)CC1
InChIInChI=1S/C24H22ClN3O3S/c25-19-8-7-17(28-9-3-6-22(28)29)15-18(19)23(30)26-10-12-27(13-11-26)24(31)21-14-16-4-1-2-5-20(16)32-21/h1-2,4-5,7-8,14-15H,3,6,9-13H2
InChIKeyXVYMUGNZDFAGPH-UHFFFAOYSA-N
XLogP4.28
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.98
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(1-benzothiophene-2-carbonyl)-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperazine-1-carboxamide
CID 166264292
1-benzothiophen-2-yl-(4-hydroxypiperidin-1-yl)methanone
CID 43393418
1-benzothiophen-2-yl-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 79403286
4-(1-benzothiophene-2-carbonyl)piperazine-1-sulfonamide
CID 61407080
N-[2-chloro-5-(2-oxopyrrolidin-1-yl)phenyl]-4-fluoro-1-benzothiophene-2-carboxamide
CID 55675672
1-benzothiophen-2-yl-[4-(2-bromoethyl)piperazin-1-yl]methanone
CID 80660821
1-benzothiophen-2-yl-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 63308320
[4-(2-amino-2-methylpropyl)piperazin-1-yl]-(1-benzothiophen-2-yl)methanone;hydrochloride
CID 120858098
2-[4-(1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-(2-chlorophenyl)acetamide
CID 8749038
1-benzothiophen-2-yl-(2-chloro-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
CID 122162030
1-[3-[4-(5-nitrothiophene-2-carbonyl)piperazine-1-carbonyl]phenyl]pyrrolidin-2-one
CID 46456227
1-[4-fluoro-3-[4-(2-methylbutan-2-yl)piperazine-1-carbonyl]phenyl]pyrrolidin-2-one
CID 138005284

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(1-benzothiophene-2-carbonyl)piperazine-1-carbonyl]-4-chlorophenyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[4-(1-benzothiophene-2-carbonyl)piperazine-1-carbonyl]-4-chlorophenyl]pyrrolidin-2-one (CID 166264169) is 1-[3-[4-(1-benzothiophene-2-carbonyl)piperazine-1-carbonyl]-4-chlorophenyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[4-(1-benzothiophene-2-carbonyl)piperazine-1-carbonyl]-4-chlorophenyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[4-(1-benzothiophene-2-carbonyl)piperazine-1-carbonyl]-4-chlorophenyl]pyrrolidin-2-one is O=C(c1cc2ccccc2s1)N1CCN(C(=O)c2cc(N3CCCC3=O)ccc2Cl)CC1.
What is the InChIKey of 1-[3-[4-(1-benzothiophene-2-carbonyl)piperazine-1-carbonyl]-4-chlorophenyl]pyrrolidin-2-one?
The InChIKey is XVYMUGNZDFAGPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O3S/c25-19-8-7-17(28-9-3-6-22(28)29)15-18(19)23(30)26-10-12-27(13-11-26)24(31)21-14-16-4-1-2-5-20(16)32-21/h1-2,4-5,7-8,14-15H,3,6,9-13H2.
What are the key properties of 1-[3-[4-(1-benzothiophene-2-carbonyl)piperazine-1-carbonyl]-4-chlorophenyl]pyrrolidin-2-one?
1-[3-[4-(1-benzothiophene-2-carbonyl)piperazine-1-carbonyl]-4-chlorophenyl]pyrrolidin-2-one has a molecular weight of 467.98 g/mol, XLogP of 4.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(1-benzothiophene-2-carbonyl)piperazine-1-carbonyl]-4-chlorophenyl]pyrrolidin-2-one is sourced from PubChem (CID 166264169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).