tert-butyl 2-(1-benzothiophen-2-yl)-2-oxoacetate

C14H14O3S — CID 102407716

IUPACtert-butyl 2-(1-benzothiophen-2-yl)-2-oxoacetate
SMILESCC(C)(C)OC(=O)C(=O)c1cc2ccccc2s1
InChIInChI=1S/C14H14O3S/c1-14(2,3)17-13(16)12(15)11-8-9-6-4-5-7-10(9)18-11/h4-8H,1-3H3
InChIKeyGRIYPOPSXSPGPM-UHFFFAOYSA-N
MW262.33 g/mol
LogP3.43
Rot. Bonds2

About tert-butyl 2-(1-benzothiophen-2-yl)-2-oxoacetate

tert-butyl 2-(1-benzothiophen-2-yl)-2-oxoacetate (PubChem CID 102407716) has the molecular formula C14H14O3S and a molecular weight of 262.33 g/mol. Its IUPAC name is tert-butyl 2-(1-benzothiophen-2-yl)-2-oxoacetate.

Molecular Properties

Compound Nametert-butyl 2-(1-benzothiophen-2-yl)-2-oxoacetate
PubChem CID102407716
Molecular FormulaC14H14O3S
Molecular Weight262.33 g/mol
Exact Mass262.07
IUPAC Nametert-butyl 2-(1-benzothiophen-2-yl)-2-oxoacetate
SMILESCC(C)(C)OC(=O)C(=O)c1cc2ccccc2s1
InChIInChI=1S/C14H14O3S/c1-14(2,3)17-13(16)12(15)11-8-9-6-4-5-7-10(9)18-11/h4-8H,1-3H3
InChIKeyGRIYPOPSXSPGPM-UHFFFAOYSA-N
XLogP3.43
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-(1-benzothiophen-2-yl)-2-oxoethyl]carbamate
CID 21064726
(E)-1-(1-benzothiophen-2-yl)-2-methylbut-2-en-1-one
CID 142740243
bis(1-benzothiophen-2-yl)methanone
CID 5330534
N-methoxy-N-methyl-1-benzothiophene-2-carboxamide
CID 22891672
N-(2-hydroxy-2-methylpropyl)-1-benzothiophene-2-carboxamide
CID 65109783
tert-butyl (2S)-2-(1-benzothiophene-2-carbonyl)piperidine-1-carboxylate
CID 66967843
[5-(1-benzothiophene-2-carbonyl)thiophen-2-yl]-(1-benzothiophen-2-yl)methanone
CID 58875873
tert-butyl 5-formyl-1-benzothiophene-2-carboxylate
CID 168980989
1-benzothiophen-2-yl(phenyl)methanone
CID 3842890
(2S)-2-(1-benzothiophen-2-ylmethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 91666105
1-(1-benzothiophen-2-yl)propan-1-one;methanamine
CID 171632714
1-(1-benzothiophen-2-yl)-2-bromopropan-1-one
CID 142706834

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(1-benzothiophen-2-yl)-2-oxoacetate?
The IUPAC name of tert-butyl 2-(1-benzothiophen-2-yl)-2-oxoacetate (CID 102407716) is tert-butyl 2-(1-benzothiophen-2-yl)-2-oxoacetate.
What is the SMILES notation for tert-butyl 2-(1-benzothiophen-2-yl)-2-oxoacetate?
The canonical SMILES for tert-butyl 2-(1-benzothiophen-2-yl)-2-oxoacetate is CC(C)(C)OC(=O)C(=O)c1cc2ccccc2s1.
What is the InChIKey of tert-butyl 2-(1-benzothiophen-2-yl)-2-oxoacetate?
The InChIKey is GRIYPOPSXSPGPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O3S/c1-14(2,3)17-13(16)12(15)11-8-9-6-4-5-7-10(9)18-11/h4-8H,1-3H3.
What are the key properties of tert-butyl 2-(1-benzothiophen-2-yl)-2-oxoacetate?
tert-butyl 2-(1-benzothiophen-2-yl)-2-oxoacetate has a molecular weight of 262.33 g/mol, XLogP of 3.43, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(1-benzothiophen-2-yl)-2-oxoacetate is sourced from PubChem (CID 102407716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).