ethyl (E)-3-(1-benzothiophen-3-yl)prop-2-enoate

C13H12O2S — CID 67918737

IUPACethyl (E)-3-(1-benzothiophen-3-yl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1csc2ccccc12
InChIInChI=1S/C13H12O2S/c1-2-15-13(14)8-7-10-9-16-12-6-4-3-5-11(10)12/h3-9H,2H2,1H3/b8-7+
InChIKeyBGEYARDYVNQDBN-BQYQJAHWSA-N
MW232.30 g/mol
LogP3.48
Rot. Bonds3

About ethyl (E)-3-(1-benzothiophen-3-yl)prop-2-enoate

ethyl (E)-3-(1-benzothiophen-3-yl)prop-2-enoate (PubChem CID 67918737) has the molecular formula C13H12O2S and a molecular weight of 232.30 g/mol. Its IUPAC name is ethyl (E)-3-(1-benzothiophen-3-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(1-benzothiophen-3-yl)prop-2-enoate
PubChem CID67918737
Molecular FormulaC13H12O2S
Molecular Weight232.30 g/mol
Exact Mass232.06
IUPAC Nameethyl (E)-3-(1-benzothiophen-3-yl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1csc2ccccc12
InChIInChI=1S/C13H12O2S/c1-2-15-13(14)8-7-10-9-16-12-6-4-3-5-11(10)12/h3-9H,2H2,1H3/b8-7+
InChIKeyBGEYARDYVNQDBN-BQYQJAHWSA-N
XLogP3.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.30
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl (E)-3-(1-benzothiophen-3-yl)prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (E,2S,3R)-5-(1-benzothiophen-3-yl)-2,3-dihydroxypent-4-enoate
CID 176649625
ethyl (Z)-3-naphthalen-1-ylprop-2-enoate
CID 101030806
ethyl 3-(4-aminonaphthalen-1-yl)prop-2-enoate
CID 169480916
ethyl (E)-3-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-1-benzothiophen-3-yl]prop-2-enoate
CID 135014800
ethyl 3-(1-benzofuran-3-yl)prop-2-enoate
CID 169480442
ethyl 3-(2-aminophenyl)prop-2-enoate;hydrochloride
CID 70254002
ethyl 3-(2-iodophenyl)prop-2-enoate
CID 74333106
ethyl (E)-3-(2-methylselanylphenyl)prop-2-enoate
CID 134890301
(E)-3-[2-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]phenyl]prop-2-enoic acid
CID 22301101
ethyl 3-dibenzofuran-4-ylprop-2-enoate
CID 169481101
ethyl (Z)-3-[3-methoxy-4-(methoxymethoxy)naphthalen-1-yl]prop-2-enoate
CID 10425877
ethyl 3-[2-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enoate
CID 140807744

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(1-benzothiophen-3-yl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(1-benzothiophen-3-yl)prop-2-enoate (CID 67918737) is ethyl (E)-3-(1-benzothiophen-3-yl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(1-benzothiophen-3-yl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(1-benzothiophen-3-yl)prop-2-enoate is CCOC(=O)/C=C/c1csc2ccccc12.
What is the InChIKey of ethyl (E)-3-(1-benzothiophen-3-yl)prop-2-enoate?
The InChIKey is BGEYARDYVNQDBN-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H12O2S/c1-2-15-13(14)8-7-10-9-16-12-6-4-3-5-11(10)12/h3-9H,2H2,1H3/b8-7+.
What are the key properties of ethyl (E)-3-(1-benzothiophen-3-yl)prop-2-enoate?
ethyl (E)-3-(1-benzothiophen-3-yl)prop-2-enoate has a molecular weight of 232.30 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(1-benzothiophen-3-yl)prop-2-enoate is sourced from PubChem (CID 67918737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).