ethyl 4-(2,1,3-benzoselenadiazol-4-ylamino)-4-oxobutanoate

C12H13N3O3Se — CID 60636239

IUPACethyl 4-(2,1,3-benzoselenadiazol-4-ylamino)-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)Nc1cccc2n[se]nc12
InChIInChI=1S/C12H13N3O3Se/c1-2-18-11(17)7-6-10(16)13-8-4-3-5-9-12(8)15-19-14-9/h3-5H,2,6-7H2,1H3,(H,13,16)
InChIKeyZZEBNLPVHHALOF-UHFFFAOYSA-N
MW326.21 g/mol
LogP0.97
Rot. Bonds5

About ethyl 4-(2,1,3-benzoselenadiazol-4-ylamino)-4-oxobutanoate

ethyl 4-(2,1,3-benzoselenadiazol-4-ylamino)-4-oxobutanoate (PubChem CID 60636239) has the molecular formula C12H13N3O3Se and a molecular weight of 326.21 g/mol. Its IUPAC name is ethyl 4-(2,1,3-benzoselenadiazol-4-ylamino)-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-(2,1,3-benzoselenadiazol-4-ylamino)-4-oxobutanoate
PubChem CID60636239
Molecular FormulaC12H13N3O3Se
Molecular Weight326.21 g/mol
Exact Mass327.01
IUPAC Nameethyl 4-(2,1,3-benzoselenadiazol-4-ylamino)-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)Nc1cccc2n[se]nc12
InChIInChI=1S/C12H13N3O3Se/c1-2-18-11(17)7-6-10(16)13-8-4-3-5-9-12(8)15-19-14-9/h3-5H,2,6-7H2,1H3,(H,13,16)
InChIKeyZZEBNLPVHHALOF-UHFFFAOYSA-N
XLogP0.97
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.21
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2,1,3-benzoselenadiazol-4-yl)-4-chlorobutanamide
CID 63307741
5-(2,1,3-benzoselenadiazol-4-ylamino)-5-oxopentanoic acid
CID 60662508
N-(2,1,3-benzoselenadiazol-4-yl)-3-(ethylamino)butanamide
CID 62839530
N-(2,1,3-benzoselenadiazol-4-yl)-2-(cyclopropylamino)acetamide
CID 60843224
ethyl 4-(2-methyl-3-sulfamoylanilino)-4-oxobutanoate
CID 61362191
ethyl 4-(2-ethylsulfanylanilino)-4-oxobutanoate
CID 61061323
6-amino-N-(2,1,3-benzoselenadiazol-4-yl)-2-methylheptanamide
CID 65290319
4-amino-5-(2,1,3-benzoselenadiazol-4-ylamino)-5-oxopentanoic acid
CID 64895809
N-(2,1,3-benzoselenadiazol-4-yl)-2-(methylamino)propanamide
CID 62637659
ethyl 2-[[4-(naphthalen-1-ylamino)-4-oxobutanoyl]amino]acetate
CID 129012663
ethyl 4-[[2-(2-fluoroanilino)-2-oxoethyl]amino]-4-oxobutanoate
CID 4261484
N-(2,1,3-benzoselenadiazol-4-yl)-2-piperazin-1-ylacetamide
CID 54928472

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2,1,3-benzoselenadiazol-4-ylamino)-4-oxobutanoate?
The IUPAC name of ethyl 4-(2,1,3-benzoselenadiazol-4-ylamino)-4-oxobutanoate (CID 60636239) is ethyl 4-(2,1,3-benzoselenadiazol-4-ylamino)-4-oxobutanoate.
What is the SMILES notation for ethyl 4-(2,1,3-benzoselenadiazol-4-ylamino)-4-oxobutanoate?
The canonical SMILES for ethyl 4-(2,1,3-benzoselenadiazol-4-ylamino)-4-oxobutanoate is CCOC(=O)CCC(=O)Nc1cccc2n[se]nc12.
What is the InChIKey of ethyl 4-(2,1,3-benzoselenadiazol-4-ylamino)-4-oxobutanoate?
The InChIKey is ZZEBNLPVHHALOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3Se/c1-2-18-11(17)7-6-10(16)13-8-4-3-5-9-12(8)15-19-14-9/h3-5H,2,6-7H2,1H3,(H,13,16).
What are the key properties of ethyl 4-(2,1,3-benzoselenadiazol-4-ylamino)-4-oxobutanoate?
ethyl 4-(2,1,3-benzoselenadiazol-4-ylamino)-4-oxobutanoate has a molecular weight of 326.21 g/mol, XLogP of 0.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2,1,3-benzoselenadiazol-4-ylamino)-4-oxobutanoate is sourced from PubChem (CID 60636239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).