ethyl 3-amino-2-(1-benzothiophen-2-ylmethyl)-2-methyl-3-oxopropanoate

C15H17NO3S — CID 59072893

IUPACethyl 3-amino-2-(1-benzothiophen-2-ylmethyl)-2-methyl-3-oxopropanoate
SMILESCCOC(=O)C(C)(Cc1cc2ccccc2s1)C(N)=O
InChIInChI=1S/C15H17NO3S/c1-3-19-14(18)15(2,13(16)17)9-11-8-10-6-4-5-7-12(10)20-11/h4-8H,3,9H2,1-2H3,(H2,16,17)
InChIKeyIZZHPCGKPHQZHY-UHFFFAOYSA-N
MW291.37 g/mol
LogP2.50
Rot. Bonds5

About ethyl 3-amino-2-(1-benzothiophen-2-ylmethyl)-2-methyl-3-oxopropanoate

ethyl 3-amino-2-(1-benzothiophen-2-ylmethyl)-2-methyl-3-oxopropanoate (PubChem CID 59072893) has the molecular formula C15H17NO3S and a molecular weight of 291.37 g/mol. Its IUPAC name is ethyl 3-amino-2-(1-benzothiophen-2-ylmethyl)-2-methyl-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-amino-2-(1-benzothiophen-2-ylmethyl)-2-methyl-3-oxopropanoate
PubChem CID59072893
Molecular FormulaC15H17NO3S
Molecular Weight291.37 g/mol
Exact Mass291.09
IUPAC Nameethyl 3-amino-2-(1-benzothiophen-2-ylmethyl)-2-methyl-3-oxopropanoate
SMILESCCOC(=O)C(C)(Cc1cc2ccccc2s1)C(N)=O
InChIInChI=1S/C15H17NO3S/c1-3-19-14(18)15(2,13(16)17)9-11-8-10-6-4-5-7-12(10)20-11/h4-8H,3,9H2,1-2H3,(H2,16,17)
InChIKeyIZZHPCGKPHQZHY-UHFFFAOYSA-N
XLogP2.50
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

dibenzamido 2-(1-benzothiophen-2-ylmethyl)-2-methylpropanedioate
CID 90934101
ethyl 2-[(5-hydroxy-1-benzothiophen-2-yl)methylsulfanyl]-2-methylpropanoate
CID 68831548
2-(ethoxymethyl)-1-benzothiophene
CID 89227680
ethyl (2R)-2-[[2-(1-benzothiophen-2-yl)acetyl]amino]-3-methylbutanoate
CID 171688850
1-benzothiophen-2-ylmethyl N-methylcarbamate
CID 23548760
methyl 2-amino-2-(1-benzothiophen-2-yl)propanoate;hydrochloride
CID 66813077
4-amino-3-(1-benzothiophen-2-yl)-3-methylbutanoic acid
CID 114911228
ethyl (2E,4E)-5-(1-benzothiophen-2-yl)penta-2,4-dienoate
CID 23650873
ethyl (3S)-3-(1-benzothiophen-2-yl)-3-hydroxypropanoate
CID 42631132
2-(ethylsulfonylmethyl)-1-benzothiophene
CID 117172797
ethyl 5-[(E)-2-(1-benzothiophen-2-yl)ethenyl]thiophene-2-carboxylate
CID 14696267
ethyl (2S)-2-amino-2-methyl-3-naphthalen-1-ylpropanoate
CID 11173902

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-2-(1-benzothiophen-2-ylmethyl)-2-methyl-3-oxopropanoate?
The IUPAC name of ethyl 3-amino-2-(1-benzothiophen-2-ylmethyl)-2-methyl-3-oxopropanoate (CID 59072893) is ethyl 3-amino-2-(1-benzothiophen-2-ylmethyl)-2-methyl-3-oxopropanoate.
What is the SMILES notation for ethyl 3-amino-2-(1-benzothiophen-2-ylmethyl)-2-methyl-3-oxopropanoate?
The canonical SMILES for ethyl 3-amino-2-(1-benzothiophen-2-ylmethyl)-2-methyl-3-oxopropanoate is CCOC(=O)C(C)(Cc1cc2ccccc2s1)C(N)=O.
What is the InChIKey of ethyl 3-amino-2-(1-benzothiophen-2-ylmethyl)-2-methyl-3-oxopropanoate?
The InChIKey is IZZHPCGKPHQZHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3S/c1-3-19-14(18)15(2,13(16)17)9-11-8-10-6-4-5-7-12(10)20-11/h4-8H,3,9H2,1-2H3,(H2,16,17).
What are the key properties of ethyl 3-amino-2-(1-benzothiophen-2-ylmethyl)-2-methyl-3-oxopropanoate?
ethyl 3-amino-2-(1-benzothiophen-2-ylmethyl)-2-methyl-3-oxopropanoate has a molecular weight of 291.37 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-2-(1-benzothiophen-2-ylmethyl)-2-methyl-3-oxopropanoate is sourced from PubChem (CID 59072893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).