1-(1-benzothiophen-3-yl)-3-[(3R)-3-(4-nitroanilino)pyrrolidin-1-yl]propan-1-one

C21H21N3O3S — CID 52952203

IUPAC1-(1-benzothiophen-3-yl)-3-[(3R)-3-(4-nitroanilino)pyrrolidin-1-yl]propan-1-one
SMILESO=C(CCN1CC[C@@H](Nc2ccc([N+](=O)[O-])cc2)C1)c1csc2ccccc12
InChIInChI=1S/C21H21N3O3S/c25-20(19-14-28-21-4-2-1-3-18(19)21)10-12-23-11-9-16(13-23)22-15-5-7-17(8-6-15)24(26)27/h1-8,14,16,22H,9-13H2/t16-/m1/s1
InChIKeyVPWPLNMNZHQEIO-MRXNPFEDSA-N
MW395.48 g/mol
LogP4.57
Rot. Bonds7

About 1-(1-benzothiophen-3-yl)-3-[(3R)-3-(4-nitroanilino)pyrrolidin-1-yl]propan-1-one

1-(1-benzothiophen-3-yl)-3-[(3R)-3-(4-nitroanilino)pyrrolidin-1-yl]propan-1-one (PubChem CID 52952203) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is 1-(1-benzothiophen-3-yl)-3-[(3R)-3-(4-nitroanilino)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-(1-benzothiophen-3-yl)-3-[(3R)-3-(4-nitroanilino)pyrrolidin-1-yl]propan-1-one
PubChem CID52952203
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC Name1-(1-benzothiophen-3-yl)-3-[(3R)-3-(4-nitroanilino)pyrrolidin-1-yl]propan-1-one
SMILESO=C(CCN1CC[C@@H](Nc2ccc([N+](=O)[O-])cc2)C1)c1csc2ccccc12
InChIInChI=1S/C21H21N3O3S/c25-20(19-14-28-21-4-2-1-3-18(19)21)10-12-23-11-9-16(13-23)22-15-5-7-17(8-6-15)24(26)27/h1-8,14,16,22H,9-13H2/t16-/m1/s1
InChIKeyVPWPLNMNZHQEIO-MRXNPFEDSA-N
XLogP4.57
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 ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-(1-benzothiophen-3-yl)-3-[(3R)-3-(4-nitroanilino)pyrrolidin-1-yl]propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-3-yl)-3-[(3R)-3-(4-nitroanilino)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 1-(1-benzothiophen-3-yl)-3-[(3R)-3-(4-nitroanilino)pyrrolidin-1-yl]propan-1-one (CID 52952203) is 1-(1-benzothiophen-3-yl)-3-[(3R)-3-(4-nitroanilino)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 1-(1-benzothiophen-3-yl)-3-[(3R)-3-(4-nitroanilino)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 1-(1-benzothiophen-3-yl)-3-[(3R)-3-(4-nitroanilino)pyrrolidin-1-yl]propan-1-one is O=C(CCN1CC[C@@H](Nc2ccc([N+](=O)[O-])cc2)C1)c1csc2ccccc12.
What is the InChIKey of 1-(1-benzothiophen-3-yl)-3-[(3R)-3-(4-nitroanilino)pyrrolidin-1-yl]propan-1-one?
The InChIKey is VPWPLNMNZHQEIO-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H21N3O3S/c25-20(19-14-28-21-4-2-1-3-18(19)21)10-12-23-11-9-16(13-23)22-15-5-7-17(8-6-15)24(26)27/h1-8,14,16,22H,9-13H2/t16-/m1/s1.
What are the key properties of 1-(1-benzothiophen-3-yl)-3-[(3R)-3-(4-nitroanilino)pyrrolidin-1-yl]propan-1-one?
1-(1-benzothiophen-3-yl)-3-[(3R)-3-(4-nitroanilino)pyrrolidin-1-yl]propan-1-one has a molecular weight of 395.48 g/mol, XLogP of 4.57, 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-[(3R)-3-(4-nitroanilino)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 52952203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).