1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-(1-benzothiophen-3-yl)butane-1,4-dione;hydrochloride

C22H23ClN2O2S — CID 120748825

IUPAC1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-(1-benzothiophen-3-yl)butane-1,4-dione;hydrochloride
SMILESCl.N[C@@H]1CN(C(=O)CCC(=O)c2csc3ccccc23)C[C@H]1c1ccccc1
InChIInChI=1S/C22H22N2O2S.ClH/c23-19-13-24(12-17(19)15-6-2-1-3-7-15)22(26)11-10-20(25)18-14-27-21-9-5-4-8-16(18)21;/h1-9,14,17,19H,10-13,23H2;1H/t17-,19+;/m0./s1
InChIKeyJKBQDQVCKZXXFQ-JUOYHRLASA-N
MW414.96 g/mol
LogP4.24
Rot. Bonds5

About 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-(1-benzothiophen-3-yl)butane-1,4-dione;hydrochloride

1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-(1-benzothiophen-3-yl)butane-1,4-dione;hydrochloride (PubChem CID 120748825) has the molecular formula C22H23ClN2O2S and a molecular weight of 414.96 g/mol. Its IUPAC name is 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-(1-benzothiophen-3-yl)butane-1,4-dione;hydrochloride.

Molecular Properties

Compound Name1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-(1-benzothiophen-3-yl)butane-1,4-dione;hydrochloride
PubChem CID120748825
Molecular FormulaC22H23ClN2O2S
Molecular Weight414.96 g/mol
Exact Mass414.12
IUPAC Name1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-(1-benzothiophen-3-yl)butane-1,4-dione;hydrochloride
SMILESCl.N[C@@H]1CN(C(=O)CCC(=O)c2csc3ccccc23)C[C@H]1c1ccccc1
InChIInChI=1S/C22H22N2O2S.ClH/c23-19-13-24(12-17(19)15-6-2-1-3-7-15)22(26)11-10-20(25)18-14-27-21-9-5-4-8-16(18)21;/h1-9,14,17,19H,10-13,23H2;1H/t17-,19+;/m0./s1
InChIKeyJKBQDQVCKZXXFQ-JUOYHRLASA-N
XLogP4.24
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.96
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-(2,5-dimethylphenyl)butane-1,4-dione;hydrochloride
CID 120748137
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-phenylpropan-1-one;hydrochloride
CID 120749289
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-methoxypropan-1-one;hydrochloride
CID 120749123
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 120748668
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-methoxypropan-1-one
CID 120749124
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-(1,3-thiazol-4-yl)propan-1-one;dihydrochloride
CID 120746608
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-(1,3-benzothiazol-2-yl)propan-1-one
CID 120749274
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-(4-chlorophenyl)propan-1-one;hydrochloride
CID 120749657
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-(oxolan-3-yl)propan-1-one;hydrochloride
CID 120748333
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-(2-phenylethoxy)butan-1-one;hydrochloride
CID 120748525
N-[4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-oxobutyl]cyclopropanecarboxamide;hydrochloride
CID 120746354
N-[3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-oxopropyl]cyclohexanecarboxamide;hydrochloride
CID 120747837

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-(1-benzothiophen-3-yl)butane-1,4-dione;hydrochloride?
The IUPAC name of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-(1-benzothiophen-3-yl)butane-1,4-dione;hydrochloride (CID 120748825) is 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-(1-benzothiophen-3-yl)butane-1,4-dione;hydrochloride.
What is the SMILES notation for 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-(1-benzothiophen-3-yl)butane-1,4-dione;hydrochloride?
The canonical SMILES for 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-(1-benzothiophen-3-yl)butane-1,4-dione;hydrochloride is Cl.N[C@@H]1CN(C(=O)CCC(=O)c2csc3ccccc23)C[C@H]1c1ccccc1.
What is the InChIKey of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-(1-benzothiophen-3-yl)butane-1,4-dione;hydrochloride?
The InChIKey is JKBQDQVCKZXXFQ-JUOYHRLASA-N. The full InChI is InChI=1S/C22H22N2O2S.ClH/c23-19-13-24(12-17(19)15-6-2-1-3-7-15)22(26)11-10-20(25)18-14-27-21-9-5-4-8-16(18)21;/h1-9,14,17,19H,10-13,23H2;1H/t17-,19+;/m0./s1.
What are the key properties of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-(1-benzothiophen-3-yl)butane-1,4-dione;hydrochloride?
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-(1-benzothiophen-3-yl)butane-1,4-dione;hydrochloride has a molecular weight of 414.96 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-(1-benzothiophen-3-yl)butane-1,4-dione;hydrochloride is sourced from PubChem (CID 120748825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).