4-[(3S)-3-[[3-(1-benzothiophen-3-yl)-3-oxopropyl]amino]pyrrolidin-1-yl]benzonitrile

C22H21N3OS — CID 52952305

IUPAC4-[(3S)-3-[[3-(1-benzothiophen-3-yl)-3-oxopropyl]amino]pyrrolidin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CC[C@H](NCCC(=O)c3csc4ccccc34)C2)cc1
InChIInChI=1S/C22H21N3OS/c23-13-16-5-7-18(8-6-16)25-12-10-17(14-25)24-11-9-21(26)20-15-27-22-4-2-1-3-19(20)22/h1-8,15,17,24H,9-12,14H2/t17-/m0/s1
InChIKeyQHGWJMMASXEGKY-KRWDZBQOSA-N
MW375.50 g/mol
LogP4.21
Rot. Bonds6

About 4-[(3S)-3-[[3-(1-benzothiophen-3-yl)-3-oxopropyl]amino]pyrrolidin-1-yl]benzonitrile

4-[(3S)-3-[[3-(1-benzothiophen-3-yl)-3-oxopropyl]amino]pyrrolidin-1-yl]benzonitrile (PubChem CID 52952305) has the molecular formula C22H21N3OS and a molecular weight of 375.50 g/mol. Its IUPAC name is 4-[(3S)-3-[[3-(1-benzothiophen-3-yl)-3-oxopropyl]amino]pyrrolidin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[(3S)-3-[[3-(1-benzothiophen-3-yl)-3-oxopropyl]amino]pyrrolidin-1-yl]benzonitrile
PubChem CID52952305
Molecular FormulaC22H21N3OS
Molecular Weight375.50 g/mol
Exact Mass375.14
IUPAC Name4-[(3S)-3-[[3-(1-benzothiophen-3-yl)-3-oxopropyl]amino]pyrrolidin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CC[C@H](NCCC(=O)c3csc4ccccc34)C2)cc1
InChIInChI=1S/C22H21N3OS/c23-13-16-5-7-18(8-6-16)25-12-10-17(14-25)24-11-9-21(26)20-15-27-22-4-2-1-3-19(20)22/h1-8,15,17,24H,9-12,14H2/t17-/m0/s1
InChIKeyQHGWJMMASXEGKY-KRWDZBQOSA-N
XLogP4.21
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.50
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[(3S)-3-[[3-(1-benzothiophen-3-yl)-3-oxopropyl]amino]pyrrolidin-1-yl]benzonitrile with MolForge

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Related Compounds

SARS-CoV-2 PLpro Inhibitor, 55
CID 156907301
1-(1-benzothiophen-3-yl)-3-[[(3S)-1-[4-nitro-2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]amino]propan-1-one
CID 52952304
1-(5-Fluoro-1-benzothiophen-3-yl)-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 132991428
N-[(3S,4R)-4-(1-benzothiophen-2-yl)pyrrolidin-3-yl]-2-[4-(dimethylamino)phenyl]acetamide
CID 162662600
4-[4-[[3-(1-Benzothiophen-3-yl)-3-oxopropyl]amino]piperidin-1-yl]benzonitrile
CID 52952308
1-(5-Fluorobenzo[b]thiophene-3-yl)-3-[4-[4-(trifluoromethyl)phenyl]piperazino]-1-propanone
CID 132991427
N-[4-[4-(4-cyanophenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide
CID 155513265
1-(1-Benzothiophen-3-yl)-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
CID 162674749
N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-benzothiophene-3-carboxamide
CID 2738563
3-[4-(4-Aminophenyl)piperazin-1-yl]-1-(1-benzothiophen-3-yl)propan-1-one
CID 52952099
4-[4-[3-(1-Benzothiophen-3-yl)-3-oxopropyl]piperazin-1-yl]benzonitrile
CID 52952100
4-[4-[3-(1-Benzothiophen-3-yl)-3-oxopropyl]-1,4-diazepan-1-yl]benzonitrile
CID 52952202

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-[[3-(1-benzothiophen-3-yl)-3-oxopropyl]amino]pyrrolidin-1-yl]benzonitrile?
The IUPAC name of 4-[(3S)-3-[[3-(1-benzothiophen-3-yl)-3-oxopropyl]amino]pyrrolidin-1-yl]benzonitrile (CID 52952305) is 4-[(3S)-3-[[3-(1-benzothiophen-3-yl)-3-oxopropyl]amino]pyrrolidin-1-yl]benzonitrile.
What is the SMILES notation for 4-[(3S)-3-[[3-(1-benzothiophen-3-yl)-3-oxopropyl]amino]pyrrolidin-1-yl]benzonitrile?
The canonical SMILES for 4-[(3S)-3-[[3-(1-benzothiophen-3-yl)-3-oxopropyl]amino]pyrrolidin-1-yl]benzonitrile is N#Cc1ccc(N2CC[C@H](NCCC(=O)c3csc4ccccc34)C2)cc1.
What is the InChIKey of 4-[(3S)-3-[[3-(1-benzothiophen-3-yl)-3-oxopropyl]amino]pyrrolidin-1-yl]benzonitrile?
The InChIKey is QHGWJMMASXEGKY-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H21N3OS/c23-13-16-5-7-18(8-6-16)25-12-10-17(14-25)24-11-9-21(26)20-15-27-22-4-2-1-3-19(20)22/h1-8,15,17,24H,9-12,14H2/t17-/m0/s1.
What are the key properties of 4-[(3S)-3-[[3-(1-benzothiophen-3-yl)-3-oxopropyl]amino]pyrrolidin-1-yl]benzonitrile?
4-[(3S)-3-[[3-(1-benzothiophen-3-yl)-3-oxopropyl]amino]pyrrolidin-1-yl]benzonitrile has a molecular weight of 375.50 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-[[3-(1-benzothiophen-3-yl)-3-oxopropyl]amino]pyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 52952305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).