1-(1-benzothiophen-3-yl)-3-[[(3S)-1-(4-nitrophenyl)pyrrolidin-3-yl]amino]propan-1-one

C21H21N3O3S — CID 52952204

IUPAC1-(1-benzothiophen-3-yl)-3-[[(3S)-1-(4-nitrophenyl)pyrrolidin-3-yl]amino]propan-1-one
SMILESO=C(CCN[C@H]1CCN(c2ccc([N+](=O)[O-])cc2)C1)c1csc2ccccc12
InChIInChI=1S/C21H21N3O3S/c25-20(19-14-28-21-4-2-1-3-18(19)21)9-11-22-15-10-12-23(13-15)16-5-7-17(8-6-16)24(26)27/h1-8,14-15,22H,9-13H2/t15-/m0/s1
InChIKeyKPIVRCFLGTVBTF-HNNXBMFYSA-N
MW395.48 g/mol
LogP4.25
Rot. Bonds7

About 1-(1-benzothiophen-3-yl)-3-[[(3S)-1-(4-nitrophenyl)pyrrolidin-3-yl]amino]propan-1-one

1-(1-benzothiophen-3-yl)-3-[[(3S)-1-(4-nitrophenyl)pyrrolidin-3-yl]amino]propan-1-one (PubChem CID 52952204) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is 1-(1-benzothiophen-3-yl)-3-[[(3S)-1-(4-nitrophenyl)pyrrolidin-3-yl]amino]propan-1-one.

Molecular Properties

Compound Name1-(1-benzothiophen-3-yl)-3-[[(3S)-1-(4-nitrophenyl)pyrrolidin-3-yl]amino]propan-1-one
PubChem CID52952204
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC Name1-(1-benzothiophen-3-yl)-3-[[(3S)-1-(4-nitrophenyl)pyrrolidin-3-yl]amino]propan-1-one
SMILESO=C(CCN[C@H]1CCN(c2ccc([N+](=O)[O-])cc2)C1)c1csc2ccccc12
InChIInChI=1S/C21H21N3O3S/c25-20(19-14-28-21-4-2-1-3-18(19)21)9-11-22-15-10-12-23(13-15)16-5-7-17(8-6-16)24(26)27/h1-8,14-15,22H,9-13H2/t15-/m0/s1
InChIKeyKPIVRCFLGTVBTF-HNNXBMFYSA-N
XLogP4.25
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

rac-3-(4-Nitrophenylamino)-3-(thiophen-3-yl)-1-p-tolylpropan-1-one
CID 46906482
rac-3-(4-Nitrophenylamino)-1-(4-cyanophenyl)-3-(thiophen-3-yl)propan-1-one
CID 46906483
1-(1-Benzothiophen-3-yl)-3-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one
CID 52952098
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-nitrophenyl)piperazin-1-yl]propan-1-one
CID 52952200
1-(1-Benzothiophen-3-yl)-3-[[1-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-4-yl]amino]propan-1-one
CID 52952307
1-(5-Fluoro-1-benzothiophen-3-yl)-3-[[1-(4-nitrophenyl)piperidin-4-yl]amino]propan-1-one
CID 52952309
1-(Benzothiophen-3-yl)-3-[4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
CID 71591300
3-[4-(4-Aminophenyl)piperazin-1-yl]-1-(1-benzothiophen-3-yl)propan-1-one
CID 52952099
1-(1-Benzothiophen-3-yl)-3-[4-[4-nitro-2-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]propan-1-one
CID 52952201
1-(1-benzothiophen-3-yl)-3-[(3R)-3-(4-nitroanilino)pyrrolidin-1-yl]propan-1-one
CID 52952203
4-[(3S)-3-[[3-(1-benzothiophen-3-yl)-3-oxopropyl]amino]pyrrolidin-1-yl]benzonitrile
CID 52952305

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-3-yl)-3-[[(3S)-1-(4-nitrophenyl)pyrrolidin-3-yl]amino]propan-1-one?
The IUPAC name of 1-(1-benzothiophen-3-yl)-3-[[(3S)-1-(4-nitrophenyl)pyrrolidin-3-yl]amino]propan-1-one (CID 52952204) is 1-(1-benzothiophen-3-yl)-3-[[(3S)-1-(4-nitrophenyl)pyrrolidin-3-yl]amino]propan-1-one.
What is the SMILES notation for 1-(1-benzothiophen-3-yl)-3-[[(3S)-1-(4-nitrophenyl)pyrrolidin-3-yl]amino]propan-1-one?
The canonical SMILES for 1-(1-benzothiophen-3-yl)-3-[[(3S)-1-(4-nitrophenyl)pyrrolidin-3-yl]amino]propan-1-one is O=C(CCN[C@H]1CCN(c2ccc([N+](=O)[O-])cc2)C1)c1csc2ccccc12.
What is the InChIKey of 1-(1-benzothiophen-3-yl)-3-[[(3S)-1-(4-nitrophenyl)pyrrolidin-3-yl]amino]propan-1-one?
The InChIKey is KPIVRCFLGTVBTF-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H21N3O3S/c25-20(19-14-28-21-4-2-1-3-18(19)21)9-11-22-15-10-12-23(13-15)16-5-7-17(8-6-16)24(26)27/h1-8,14-15,22H,9-13H2/t15-/m0/s1.
What are the key properties of 1-(1-benzothiophen-3-yl)-3-[[(3S)-1-(4-nitrophenyl)pyrrolidin-3-yl]amino]propan-1-one?
1-(1-benzothiophen-3-yl)-3-[[(3S)-1-(4-nitrophenyl)pyrrolidin-3-yl]amino]propan-1-one has a molecular weight of 395.48 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-3-yl)-3-[[(3S)-1-(4-nitrophenyl)pyrrolidin-3-yl]amino]propan-1-one is sourced from PubChem (CID 52952204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).