(5-amino-1-benzothiophen-2-yl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone

C13H14N2O2S — CID 11994539

IUPAC(5-amino-1-benzothiophen-2-yl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
SMILESNc1ccc2sc(C(=O)N3CC[C@@H](O)C3)cc2c1
InChIInChI=1S/C13H14N2O2S/c14-9-1-2-11-8(5-9)6-12(18-11)13(17)15-4-3-10(16)7-15/h1-2,5-6,10,16H,3-4,7,14H2/t10-/m1/s1
InChIKeyGXPNBHVGVOPTET-SNVBAGLBSA-N
MW262.33 g/mol
LogP1.69
Rot. Bonds1

About (5-amino-1-benzothiophen-2-yl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone

(5-amino-1-benzothiophen-2-yl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone (PubChem CID 11994539) has the molecular formula C13H14N2O2S and a molecular weight of 262.33 g/mol. Its IUPAC name is (5-amino-1-benzothiophen-2-yl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(5-amino-1-benzothiophen-2-yl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
PubChem CID11994539
Molecular FormulaC13H14N2O2S
Molecular Weight262.33 g/mol
Exact Mass262.08
IUPAC Name(5-amino-1-benzothiophen-2-yl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
SMILESNc1ccc2sc(C(=O)N3CC[C@@H](O)C3)cc2c1
InChIInChI=1S/C13H14N2O2S/c14-9-1-2-11-8(5-9)6-12(18-11)13(17)15-4-3-10(16)7-15/h1-2,5-6,10,16H,3-4,7,14H2/t10-/m1/s1
InChIKeyGXPNBHVGVOPTET-SNVBAGLBSA-N
XLogP1.69
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(5-amino-1-benzothiophen-2-yl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 107211712
(5-amino-1-benzothiophen-2-yl)-(4-hydroxy-3-methylpiperidin-1-yl)methanone
CID 114677503
(5-amino-1-benzothiophen-2-yl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106666929
(5-amino-1-benzothiophen-2-yl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 64571213
1-(5-amino-1-benzothiophene-2-carbonyl)piperidine-3-carboxamide
CID 61091669
(5-amino-1-benzothiophen-2-yl)-(azocan-1-yl)methanone
CID 61094330
(5-amino-1-benzothiophen-2-yl)-(4-phenylpiperidin-1-yl)methanone
CID 11995149
1-benzothiophen-2-yl-(4-hydroxypiperidin-1-yl)methanone
CID 43393418
(5-amino-1-benzothiophen-2-yl)-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 104957650
(5-amino-1-benzothiophen-2-yl)-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 63763041
(5-amino-1-benzothiophen-2-yl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 61093044
[(3R)-3-aminopyrrolidin-1-yl]-(1-benzothiophen-2-yl)methanone;hydrochloride
CID 119409997

Frequently Asked Questions

What is the IUPAC name of (5-amino-1-benzothiophen-2-yl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone?
The IUPAC name of (5-amino-1-benzothiophen-2-yl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone (CID 11994539) is (5-amino-1-benzothiophen-2-yl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone.
What is the SMILES notation for (5-amino-1-benzothiophen-2-yl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone?
The canonical SMILES for (5-amino-1-benzothiophen-2-yl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone is Nc1ccc2sc(C(=O)N3CC[C@@H](O)C3)cc2c1.
What is the InChIKey of (5-amino-1-benzothiophen-2-yl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone?
The InChIKey is GXPNBHVGVOPTET-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H14N2O2S/c14-9-1-2-11-8(5-9)6-12(18-11)13(17)15-4-3-10(16)7-15/h1-2,5-6,10,16H,3-4,7,14H2/t10-/m1/s1.
What are the key properties of (5-amino-1-benzothiophen-2-yl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone?
(5-amino-1-benzothiophen-2-yl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone has a molecular weight of 262.33 g/mol, XLogP of 1.69, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-1-benzothiophen-2-yl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone is sourced from PubChem (CID 11994539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).