1-[(3R)-3-aminopyrrolidin-1-yl]-4-(1-benzothiophen-3-yl)butan-1-one

C16H20N2OS — CID 119412480

IUPAC1-[(3R)-3-aminopyrrolidin-1-yl]-4-(1-benzothiophen-3-yl)butan-1-one
SMILESN[C@@H]1CCN(C(=O)CCCc2csc3ccccc23)C1
InChIInChI=1S/C16H20N2OS/c17-13-8-9-18(10-13)16(19)7-3-4-12-11-20-15-6-2-1-5-14(12)15/h1-2,5-6,11,13H,3-4,7-10,17H2/t13-/m1/s1
InChIKeyGHSBCBHTFCXSJX-CYBMUJFWSA-N
MW288.42 g/mol
LogP2.78
Rot. Bonds4

About 1-[(3R)-3-aminopyrrolidin-1-yl]-4-(1-benzothiophen-3-yl)butan-1-one

1-[(3R)-3-aminopyrrolidin-1-yl]-4-(1-benzothiophen-3-yl)butan-1-one (PubChem CID 119412480) has the molecular formula C16H20N2OS and a molecular weight of 288.42 g/mol. Its IUPAC name is 1-[(3R)-3-aminopyrrolidin-1-yl]-4-(1-benzothiophen-3-yl)butan-1-one.

Molecular Properties

Compound Name1-[(3R)-3-aminopyrrolidin-1-yl]-4-(1-benzothiophen-3-yl)butan-1-one
PubChem CID119412480
Molecular FormulaC16H20N2OS
Molecular Weight288.42 g/mol
Exact Mass288.13
IUPAC Name1-[(3R)-3-aminopyrrolidin-1-yl]-4-(1-benzothiophen-3-yl)butan-1-one
SMILESN[C@@H]1CCN(C(=O)CCCc2csc3ccccc23)C1
InChIInChI=1S/C16H20N2OS/c17-13-8-9-18(10-13)16(19)7-3-4-12-11-20-15-6-2-1-5-14(12)15/h1-2,5-6,11,13H,3-4,7-10,17H2/t13-/m1/s1
InChIKeyGHSBCBHTFCXSJX-CYBMUJFWSA-N
XLogP2.78
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.42
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-[4-(1-benzothiophen-3-yl)butanoyl]piperidin-4-yl]acetamide
CID 126790115
1-[4-(1-benzothiophen-3-yl)butanoyl]piperidine-4-carboxamide
CID 119159265
4-(1-benzothiophen-3-yl)-1-[3-(methylamino)piperidin-1-yl]butan-1-one;hydrochloride
CID 119492353
1-[(3S)-3-aminopyrrolidin-1-yl]-4-(1H-indol-3-yl)butan-1-one
CID 94075010
4-(1-benzothiophen-3-yl)-1-(1,4-diazepan-1-yl)butan-1-one;hydrochloride
CID 119417625
1-[(3R)-3-aminopyrrolidin-1-yl]-5-(1,3-benzothiazol-2-yl)pentan-1-one
CID 119409407
4-(1-benzothiophen-3-yl)-1-[2-[5-(hydroxymethyl)-1H-1,2,4-triazol-3-yl]morpholin-4-yl]butan-1-one
CID 167919268
(3R)-1-(1-benzothiophen-3-ylmethyl)pyrrolidin-3-amine;hydrochloride
CID 119905365
(3aS,7aS)-2-[4-(1-benzothiophen-3-yl)butanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628897
1-[(3R)-3-aminopyrrolidin-1-yl]-3-thiophen-2-ylpropan-1-one;hydrochloride
CID 119410848
1-[2-(1-benzothiophen-3-yl)acetyl]piperidine-3-sulfonamide
CID 138995427
4-(1-benzothiophen-3-yl)-1-(2,9-dioxa-6-azaspiro[4.5]decan-6-yl)butan-1-one
CID 126812463

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-aminopyrrolidin-1-yl]-4-(1-benzothiophen-3-yl)butan-1-one?
The IUPAC name of 1-[(3R)-3-aminopyrrolidin-1-yl]-4-(1-benzothiophen-3-yl)butan-1-one (CID 119412480) is 1-[(3R)-3-aminopyrrolidin-1-yl]-4-(1-benzothiophen-3-yl)butan-1-one.
What is the SMILES notation for 1-[(3R)-3-aminopyrrolidin-1-yl]-4-(1-benzothiophen-3-yl)butan-1-one?
The canonical SMILES for 1-[(3R)-3-aminopyrrolidin-1-yl]-4-(1-benzothiophen-3-yl)butan-1-one is N[C@@H]1CCN(C(=O)CCCc2csc3ccccc23)C1.
What is the InChIKey of 1-[(3R)-3-aminopyrrolidin-1-yl]-4-(1-benzothiophen-3-yl)butan-1-one?
The InChIKey is GHSBCBHTFCXSJX-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H20N2OS/c17-13-8-9-18(10-13)16(19)7-3-4-12-11-20-15-6-2-1-5-14(12)15/h1-2,5-6,11,13H,3-4,7-10,17H2/t13-/m1/s1.
What are the key properties of 1-[(3R)-3-aminopyrrolidin-1-yl]-4-(1-benzothiophen-3-yl)butan-1-one?
1-[(3R)-3-aminopyrrolidin-1-yl]-4-(1-benzothiophen-3-yl)butan-1-one has a molecular weight of 288.42 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-aminopyrrolidin-1-yl]-4-(1-benzothiophen-3-yl)butan-1-one is sourced from PubChem (CID 119412480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).