ethyl 5-(butanoylamino)-1-benzoselenophene-2-carboxylate

C15H17NO3Se — CID 89477917

IUPACethyl 5-(butanoylamino)-1-benzoselenophene-2-carboxylate
SMILESCCCC(=O)Nc1ccc2[se]c(C(=O)OCC)cc2c1
InChIInChI=1S/C15H17NO3Se/c1-3-5-14(17)16-11-6-7-12-10(8-11)9-13(20-12)15(18)19-4-2/h6-9H,3-5H2,1-2H3,(H,16,17)
InChIKeyYKYVELSHDKEAJW-UHFFFAOYSA-N
MW338.27 g/mol
LogP2.81
Rot. Bonds5

About ethyl 5-(butanoylamino)-1-benzoselenophene-2-carboxylate

ethyl 5-(butanoylamino)-1-benzoselenophene-2-carboxylate (PubChem CID 89477917) has the molecular formula C15H17NO3Se and a molecular weight of 338.27 g/mol. Its IUPAC name is ethyl 5-(butanoylamino)-1-benzoselenophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(butanoylamino)-1-benzoselenophene-2-carboxylate
PubChem CID89477917
Molecular FormulaC15H17NO3Se
Molecular Weight338.27 g/mol
Exact Mass339.04
IUPAC Nameethyl 5-(butanoylamino)-1-benzoselenophene-2-carboxylate
SMILESCCCC(=O)Nc1ccc2[se]c(C(=O)OCC)cc2c1
InChIInChI=1S/C15H17NO3Se/c1-3-5-14(17)16-11-6-7-12-10(8-11)9-13(20-12)15(18)19-4-2/h6-9H,3-5H2,1-2H3,(H,16,17)
InChIKeyYKYVELSHDKEAJW-UHFFFAOYSA-N
XLogP2.81
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.27
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-[[4-[(2-ethoxycarbonyl-1H-indol-5-yl)amino]-4-oxobutanoyl]amino]-1H-indole-2-carboxylate
CID 71513334
N-[4-(butanoylamino)phenyl]butanamide;ethane
CID 166169399
ethyl 5-(3-aminopropanoylamino)-1-benzothiophene-2-carboxylate
CID 119281383
N-(3-amino-4-bromophenyl)butanamide
CID 79768270
N-(3-chloro-4-methoxyphenyl)butanamide
CID 875969
N-isoquinolin-6-ylbutanamide
CID 118007953
ethyl 4-(3-methoxypropanoylamino)benzoate
CID 62590057
N-[3-methyl-4-(methylamino)phenyl]butanamide
CID 175204219
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 3,4-dimethylbenzoate
CID 7560345
ethyl 4-(hexadecanoylamino)benzoate
CID 15925750
ethyl 4-(icosanoylamino)benzoate
CID 4522300
methyl N-[4-(butanoylamino)phenyl]carbamate
CID 47251296

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(butanoylamino)-1-benzoselenophene-2-carboxylate?
The IUPAC name of ethyl 5-(butanoylamino)-1-benzoselenophene-2-carboxylate (CID 89477917) is ethyl 5-(butanoylamino)-1-benzoselenophene-2-carboxylate.
What is the SMILES notation for ethyl 5-(butanoylamino)-1-benzoselenophene-2-carboxylate?
The canonical SMILES for ethyl 5-(butanoylamino)-1-benzoselenophene-2-carboxylate is CCCC(=O)Nc1ccc2[se]c(C(=O)OCC)cc2c1.
What is the InChIKey of ethyl 5-(butanoylamino)-1-benzoselenophene-2-carboxylate?
The InChIKey is YKYVELSHDKEAJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3Se/c1-3-5-14(17)16-11-6-7-12-10(8-11)9-13(20-12)15(18)19-4-2/h6-9H,3-5H2,1-2H3,(H,16,17).
What are the key properties of ethyl 5-(butanoylamino)-1-benzoselenophene-2-carboxylate?
ethyl 5-(butanoylamino)-1-benzoselenophene-2-carboxylate has a molecular weight of 338.27 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(butanoylamino)-1-benzoselenophene-2-carboxylate is sourced from PubChem (CID 89477917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).