ethyl 2-(1-benzothiophen-5-yl)-2-oxoacetate

C12H10O3S — CID 56949853

IUPACethyl 2-(1-benzothiophen-5-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1ccc2sccc2c1
InChIInChI=1S/C12H10O3S/c1-2-15-12(14)11(13)9-3-4-10-8(7-9)5-6-16-10/h3-7H,2H2,1H3
InChIKeyXXHXTNRFTZYMFB-UHFFFAOYSA-N
MW234.28 g/mol
LogP2.65
Rot. Bonds3

About ethyl 2-(1-benzothiophen-5-yl)-2-oxoacetate

ethyl 2-(1-benzothiophen-5-yl)-2-oxoacetate (PubChem CID 56949853) has the molecular formula C12H10O3S and a molecular weight of 234.28 g/mol. Its IUPAC name is ethyl 2-(1-benzothiophen-5-yl)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(1-benzothiophen-5-yl)-2-oxoacetate
PubChem CID56949853
Molecular FormulaC12H10O3S
Molecular Weight234.28 g/mol
Exact Mass234.04
IUPAC Nameethyl 2-(1-benzothiophen-5-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1ccc2sccc2c1
InChIInChI=1S/C12H10O3S/c1-2-15-12(14)11(13)9-3-4-10-8(7-9)5-6-16-10/h3-7H,2H2,1H3
InChIKeyXXHXTNRFTZYMFB-UHFFFAOYSA-N
XLogP2.65
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.28
LogP ≤ 52.65
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

ethyl 3-(1-benzothiophen-5-yl)but-2-enoate
CID 70030562
2-(1-benzothiophen-5-yl)-2-oxoacetamide
CID 144811555
ethyl 2-(6-hydroxynaphthalen-2-yl)-2-oxoacetate
CID 53231119
ethyl 2-(3-chloro-4-methylphenyl)-2-oxoacetate
CID 24722247
ethyl 3-(1-benzothiophen-5-ylamino)propanoate
CID 65474309
ethyl 2-(4-hydroxyphenyl)-2-oxoacetate
CID 11715332
ethyl 2-(1-methylindazol-5-yl)-2-oxoacetate
CID 86700316
ethyl 2-(1,2-benzoxazol-5-yl)-2-oxoacetate
CID 117311787
ethyl 2-(1-benzothiophen-5-ylamino)pentanoate
CID 79040634
ethyl 2-oxo-2-(2-propan-2-yl-1,3-dihydroisoindol-5-yl)acetate
CID 117407563
ethyl 3-(1-benzothiophen-5-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 70099006
N-(1-benzothiophen-5-yl)-4-ethoxybenzamide
CID 23796811

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1-benzothiophen-5-yl)-2-oxoacetate?
The IUPAC name of ethyl 2-(1-benzothiophen-5-yl)-2-oxoacetate (CID 56949853) is ethyl 2-(1-benzothiophen-5-yl)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(1-benzothiophen-5-yl)-2-oxoacetate?
The canonical SMILES for ethyl 2-(1-benzothiophen-5-yl)-2-oxoacetate is CCOC(=O)C(=O)c1ccc2sccc2c1.
What is the InChIKey of ethyl 2-(1-benzothiophen-5-yl)-2-oxoacetate?
The InChIKey is XXHXTNRFTZYMFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O3S/c1-2-15-12(14)11(13)9-3-4-10-8(7-9)5-6-16-10/h3-7H,2H2,1H3.
What are the key properties of ethyl 2-(1-benzothiophen-5-yl)-2-oxoacetate?
ethyl 2-(1-benzothiophen-5-yl)-2-oxoacetate has a molecular weight of 234.28 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1-benzothiophen-5-yl)-2-oxoacetate is sourced from PubChem (CID 56949853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).