ethyl 2-[1-benzothiophen-3-yl(hydroxy)methyl]prop-2-enoate

C14H14O3S — CID 43186432

IUPACethyl 2-[1-benzothiophen-3-yl(hydroxy)methyl]prop-2-enoate
SMILESC=C(C(=O)OCC)C(O)c1csc2ccccc12
InChIInChI=1S/C14H14O3S/c1-3-17-14(16)9(2)13(15)11-8-18-12-7-5-4-6-10(11)12/h4-8,13,15H,2-3H2,1H3
InChIKeyIHBOKLWPLWMJKJ-UHFFFAOYSA-N
MW262.33 g/mol
LogP3.05
Rot. Bonds4

About ethyl 2-[1-benzothiophen-3-yl(hydroxy)methyl]prop-2-enoate

ethyl 2-[1-benzothiophen-3-yl(hydroxy)methyl]prop-2-enoate (PubChem CID 43186432) has the molecular formula C14H14O3S and a molecular weight of 262.33 g/mol. Its IUPAC name is ethyl 2-[1-benzothiophen-3-yl(hydroxy)methyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[1-benzothiophen-3-yl(hydroxy)methyl]prop-2-enoate
PubChem CID43186432
Molecular FormulaC14H14O3S
Molecular Weight262.33 g/mol
Exact Mass262.07
IUPAC Nameethyl 2-[1-benzothiophen-3-yl(hydroxy)methyl]prop-2-enoate
SMILESC=C(C(=O)OCC)C(O)c1csc2ccccc12
InChIInChI=1S/C14H14O3S/c1-3-17-14(16)9(2)13(15)11-8-18-12-7-5-4-6-10(11)12/h4-8,13,15H,2-3H2,1H3
InChIKeyIHBOKLWPLWMJKJ-UHFFFAOYSA-N
XLogP3.05
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(1-benzothiophen-3-yl)-2-hydroxyethanimidate
CID 12962627
ethyl 2-[(2-bromophenyl)-hydroxymethyl]prop-2-enoate
CID 43186313
ethyl 2-[(2-fluorophenyl)-hydroxymethyl]prop-2-enoate
CID 11127932
ethyl (3S)-3-amino-3-(1-benzothiophen-3-yl)-2-fluoropropanoate;hydrochloride
CID 171248065
ethyl 2-(1-benzothiophen-3-yl)-2-(propylamino)acetate
CID 62699635
1-(1-benzothiophen-3-yl)-1-ethoxypropan-2-one
CID 83225093
ethyl (E,2S,3R)-5-(1-benzothiophen-3-yl)-2,3-dihydroxypent-4-enoate
CID 176649625
ethyl 5-amino-5-(1-benzothiophen-3-yl)-3-methylpentanoate
CID 62942009
(1S)-2-amino-1-(1-benzothiophen-3-yl)ethanol
CID 94550197
ethyl 1-benzothiophene-3-carboxylate
CID 898679
ethyl 2-[hydroxy-(2,4,5-trimethylphenyl)methyl]prop-2-enoate
CID 43186393
methyl (3S)-3-(1-benzothiophen-3-yl)-3-hydroxypropanoate
CID 102175267

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-benzothiophen-3-yl(hydroxy)methyl]prop-2-enoate?
The IUPAC name of ethyl 2-[1-benzothiophen-3-yl(hydroxy)methyl]prop-2-enoate (CID 43186432) is ethyl 2-[1-benzothiophen-3-yl(hydroxy)methyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[1-benzothiophen-3-yl(hydroxy)methyl]prop-2-enoate?
The canonical SMILES for ethyl 2-[1-benzothiophen-3-yl(hydroxy)methyl]prop-2-enoate is C=C(C(=O)OCC)C(O)c1csc2ccccc12.
What is the InChIKey of ethyl 2-[1-benzothiophen-3-yl(hydroxy)methyl]prop-2-enoate?
The InChIKey is IHBOKLWPLWMJKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O3S/c1-3-17-14(16)9(2)13(15)11-8-18-12-7-5-4-6-10(11)12/h4-8,13,15H,2-3H2,1H3.
What are the key properties of ethyl 2-[1-benzothiophen-3-yl(hydroxy)methyl]prop-2-enoate?
ethyl 2-[1-benzothiophen-3-yl(hydroxy)methyl]prop-2-enoate has a molecular weight of 262.33 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-benzothiophen-3-yl(hydroxy)methyl]prop-2-enoate is sourced from PubChem (CID 43186432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).