ethyl 2-(1-benzothiophen-3-yl)-2-hydroxyethanimidate

C12H13NO2S — CID 12962627

IUPACethyl 2-(1-benzothiophen-3-yl)-2-hydroxyethanimidate
SMILES[H]/N=C(\OCC)C(O)c1csc2ccccc12
InChIInChI=1S/C12H13NO2S/c1-2-15-12(13)11(14)9-7-16-10-6-4-3-5-8(9)10/h3-7,11,13-14H,2H2,1H3/b13-12-
InChIKeyQZTGWEATPPSRCI-SEYXRHQNSA-N
MW235.31 g/mol
LogP2.95
Rot. Bonds3

About ethyl 2-(1-benzothiophen-3-yl)-2-hydroxyethanimidate

ethyl 2-(1-benzothiophen-3-yl)-2-hydroxyethanimidate (PubChem CID 12962627) has the molecular formula C12H13NO2S and a molecular weight of 235.31 g/mol. Its IUPAC name is ethyl 2-(1-benzothiophen-3-yl)-2-hydroxyethanimidate.

Molecular Properties

Compound Nameethyl 2-(1-benzothiophen-3-yl)-2-hydroxyethanimidate
PubChem CID12962627
Molecular FormulaC12H13NO2S
Molecular Weight235.31 g/mol
Exact Mass235.07
IUPAC Nameethyl 2-(1-benzothiophen-3-yl)-2-hydroxyethanimidate
SMILES[H]/N=C(\OCC)C(O)c1csc2ccccc12
InChIInChI=1S/C12H13NO2S/c1-2-15-12(13)11(14)9-7-16-10-6-4-3-5-8(9)10/h3-7,11,13-14H,2H2,1H3/b13-12-
InChIKeyQZTGWEATPPSRCI-SEYXRHQNSA-N
XLogP2.95
TPSA53.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[1-benzothiophen-3-yl(hydroxy)methyl]prop-2-enoate
CID 43186432
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CID 62699635
(2R)-2-amino-2-(1-benzothiophen-3-yl)ethanol
CID 94550401
methyl (3S)-3-(1-benzothiophen-3-yl)-3-hydroxypropanoate
CID 102175267
1-(1-benzothiophen-3-yl)-1-ethoxypropan-2-one
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1-benzothiophen-3-yl-(2-propoxyphenyl)methanamine
CID 105035778
1-benzothiophen-3-yl-(2-propoxyphenyl)methanol
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CID 43150910

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1-benzothiophen-3-yl)-2-hydroxyethanimidate?
The IUPAC name of ethyl 2-(1-benzothiophen-3-yl)-2-hydroxyethanimidate (CID 12962627) is ethyl 2-(1-benzothiophen-3-yl)-2-hydroxyethanimidate.
What is the SMILES notation for ethyl 2-(1-benzothiophen-3-yl)-2-hydroxyethanimidate?
The canonical SMILES for ethyl 2-(1-benzothiophen-3-yl)-2-hydroxyethanimidate is [H]/N=C(\OCC)C(O)c1csc2ccccc12.
What is the InChIKey of ethyl 2-(1-benzothiophen-3-yl)-2-hydroxyethanimidate?
The InChIKey is QZTGWEATPPSRCI-SEYXRHQNSA-N. The full InChI is InChI=1S/C12H13NO2S/c1-2-15-12(13)11(14)9-7-16-10-6-4-3-5-8(9)10/h3-7,11,13-14H,2H2,1H3/b13-12-.
What are the key properties of ethyl 2-(1-benzothiophen-3-yl)-2-hydroxyethanimidate?
ethyl 2-(1-benzothiophen-3-yl)-2-hydroxyethanimidate has a molecular weight of 235.31 g/mol, XLogP of 2.95, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1-benzothiophen-3-yl)-2-hydroxyethanimidate is sourced from PubChem (CID 12962627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).