1-(1-benzothiophene-3-carbonyl)-N'-hydroxypyrrolidine-2-carboximidamide

C14H15N3O2S — CID 77036347

IUPAC1-(1-benzothiophene-3-carbonyl)-N'-hydroxypyrrolidine-2-carboximidamide
SMILESNC(=NO)C1CCCN1C(=O)c1csc2ccccc12
InChIInChI=1S/C14H15N3O2S/c15-13(16-19)11-5-3-7-17(11)14(18)10-8-20-12-6-2-1-4-9(10)12/h1-2,4,6,8,11,19H,3,5,7H2,(H2,15,16)
InChIKeyLLUDZWHCRVXXGY-UHFFFAOYSA-N
MW289.36 g/mol
LogP2.25
Rot. Bonds2

About 1-(1-benzothiophene-3-carbonyl)-N'-hydroxypyrrolidine-2-carboximidamide

1-(1-benzothiophene-3-carbonyl)-N'-hydroxypyrrolidine-2-carboximidamide (PubChem CID 77036347) has the molecular formula C14H15N3O2S and a molecular weight of 289.36 g/mol. Its IUPAC name is 1-(1-benzothiophene-3-carbonyl)-N'-hydroxypyrrolidine-2-carboximidamide.

Molecular Properties

Compound Name1-(1-benzothiophene-3-carbonyl)-N'-hydroxypyrrolidine-2-carboximidamide
PubChem CID77036347
Molecular FormulaC14H15N3O2S
Molecular Weight289.36 g/mol
Exact Mass289.09
IUPAC Name1-(1-benzothiophene-3-carbonyl)-N'-hydroxypyrrolidine-2-carboximidamide
SMILESNC(=NO)C1CCCN1C(=O)c1csc2ccccc12
InChIInChI=1S/C14H15N3O2S/c15-13(16-19)11-5-3-7-17(11)14(18)10-8-20-12-6-2-1-4-9(10)12/h1-2,4,6,8,11,19H,3,5,7H2,(H2,15,16)
InChIKeyLLUDZWHCRVXXGY-UHFFFAOYSA-N
XLogP2.25
TPSA78.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-hydroxy-1-(naphthalene-1-carbonyl)pyrrolidine-2-carboximidamide
CID 77036206
1-benzothiophen-3-yl-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 116636244
1-(2,3-dihydroxybenzoyl)-N'-hydroxypyrrolidine-2-carboximidamide
CID 114345186
1-(2-bromobenzoyl)-N'-hydroxypiperidine-2-carboximidamide
CID 77041349
1-(2,5-dibromobenzoyl)-N'-hydroxypyrrolidine-2-carboximidamide
CID 114375250
1-(4-fluoro-2-hydroxybenzoyl)-N'-hydroxypyrrolidine-2-carboximidamide
CID 107016253
1-benzothiophen-3-yl-(2,3-dimethylpiperazin-1-yl)methanone
CID 120570146
1-(furan-3-carbonyl)-N'-hydroxypyrrolidine-2-carboximidamide
CID 77036430
1-benzothiophen-3-yl-(2-methylpiperazin-1-yl)methanone;hydrochloride
CID 119471975
1-benzothiophen-3-yl-[3-(chloromethyl)piperidin-1-yl]methanone
CID 55185518
1-benzothiophen-3-yl-[2-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]methanone
CID 110224561
azepan-1-yl-[1-(1-benzothiophene-3-carbonyl)piperidin-4-yl]methanone
CID 24643105

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophene-3-carbonyl)-N'-hydroxypyrrolidine-2-carboximidamide?
The IUPAC name of 1-(1-benzothiophene-3-carbonyl)-N'-hydroxypyrrolidine-2-carboximidamide (CID 77036347) is 1-(1-benzothiophene-3-carbonyl)-N'-hydroxypyrrolidine-2-carboximidamide.
What is the SMILES notation for 1-(1-benzothiophene-3-carbonyl)-N'-hydroxypyrrolidine-2-carboximidamide?
The canonical SMILES for 1-(1-benzothiophene-3-carbonyl)-N'-hydroxypyrrolidine-2-carboximidamide is NC(=NO)C1CCCN1C(=O)c1csc2ccccc12.
What is the InChIKey of 1-(1-benzothiophene-3-carbonyl)-N'-hydroxypyrrolidine-2-carboximidamide?
The InChIKey is LLUDZWHCRVXXGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2S/c15-13(16-19)11-5-3-7-17(11)14(18)10-8-20-12-6-2-1-4-9(10)12/h1-2,4,6,8,11,19H,3,5,7H2,(H2,15,16).
What are the key properties of 1-(1-benzothiophene-3-carbonyl)-N'-hydroxypyrrolidine-2-carboximidamide?
1-(1-benzothiophene-3-carbonyl)-N'-hydroxypyrrolidine-2-carboximidamide has a molecular weight of 289.36 g/mol, XLogP of 2.25, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophene-3-carbonyl)-N'-hydroxypyrrolidine-2-carboximidamide is sourced from PubChem (CID 77036347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).