2-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-N'-hydroxy-2-methylbutanimidamide

C13H19N3O2S — CID 114292503

IUPAC2-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-N'-hydroxy-2-methylbutanimidamide
SMILESCCC(C)(C(=O)N1CCc2sccc2C1)/C(N)=N/O
InChIInChI=1S/C13H19N3O2S/c1-3-13(2,11(14)15-18)12(17)16-6-4-10-9(8-16)5-7-19-10/h5,7,18H,3-4,6,8H2,1-2H3,(H2,14,15)
InChIKeyWKLQZURYFSOLKH-UHFFFAOYSA-N
MW281.38 g/mol
LogP1.80
Rot. Bonds3

About 2-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-N'-hydroxy-2-methylbutanimidamide

2-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-N'-hydroxy-2-methylbutanimidamide (PubChem CID 114292503) has the molecular formula C13H19N3O2S and a molecular weight of 281.38 g/mol. Its IUPAC name is 2-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-N'-hydroxy-2-methylbutanimidamide.

Molecular Properties

Compound Name2-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-N'-hydroxy-2-methylbutanimidamide
PubChem CID114292503
Molecular FormulaC13H19N3O2S
Molecular Weight281.38 g/mol
Exact Mass281.12
IUPAC Name2-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-N'-hydroxy-2-methylbutanimidamide
SMILESCCC(C)(C(=O)N1CCc2sccc2C1)/C(N)=N/O
InChIInChI=1S/C13H19N3O2S/c1-3-13(2,11(14)15-18)12(17)16-6-4-10-9(8-16)5-7-19-10/h5,7,18H,3-4,6,8H2,1-2H3,(H2,14,15)
InChIKeyWKLQZURYFSOLKH-UHFFFAOYSA-N
XLogP1.80
TPSA78.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 51.80
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

2-amino-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-ethylbutan-1-one
CID 79809401
2-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-N'-hydroxy-3-methylbutanimidamide
CID 76924704
2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-methylbutanoic acid
CID 82236381
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(3-ethylanilino)ethanone
CID 43388508
(2S)-2-amino-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one;hydrochloride
CID 119276838
2-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonylamino)-2-methylpropanoic acid
CID 61264376
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-hydroxy-3-phenylbutan-1-one
CID 110024514
[1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate
CID 75449233
4-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)benzoic acid
CID 43452700
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(methylamino)ethanone;hydrochloride
CID 119700093
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(4-methylpiperazin-1-yl)ethanone
CID 25116648
3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonylamino)-2-hydroxy-2-methylpropanoic acid
CID 66173453

Frequently Asked Questions

What is the IUPAC name of 2-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-N'-hydroxy-2-methylbutanimidamide?
The IUPAC name of 2-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-N'-hydroxy-2-methylbutanimidamide (CID 114292503) is 2-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-N'-hydroxy-2-methylbutanimidamide.
What is the SMILES notation for 2-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-N'-hydroxy-2-methylbutanimidamide?
The canonical SMILES for 2-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-N'-hydroxy-2-methylbutanimidamide is CCC(C)(C(=O)N1CCc2sccc2C1)/C(N)=N/O.
What is the InChIKey of 2-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-N'-hydroxy-2-methylbutanimidamide?
The InChIKey is WKLQZURYFSOLKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2S/c1-3-13(2,11(14)15-18)12(17)16-6-4-10-9(8-16)5-7-19-10/h5,7,18H,3-4,6,8H2,1-2H3,(H2,14,15).
What are the key properties of 2-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-N'-hydroxy-2-methylbutanimidamide?
2-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-N'-hydroxy-2-methylbutanimidamide has a molecular weight of 281.38 g/mol, XLogP of 1.80, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-N'-hydroxy-2-methylbutanimidamide is sourced from PubChem (CID 114292503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).