ethyl 3-(5-chlorothiophen-2-yl)-3-hydroxyprop-2-enoate

C9H9ClO3S — CID 170922496

IUPACethyl 3-(5-chlorothiophen-2-yl)-3-hydroxyprop-2-enoate
SMILESCCOC(=O)C=C(O)c1ccc(Cl)s1
InChIInChI=1S/C9H9ClO3S/c1-2-13-9(12)5-6(11)7-3-4-8(10)14-7/h3-5,11H,2H2,1H3
InChIKeyWRVZKKQMAKJKBM-UHFFFAOYSA-N
MW232.69 g/mol
LogP2.86
Rot. Bonds3

About ethyl 3-(5-chlorothiophen-2-yl)-3-hydroxyprop-2-enoate

ethyl 3-(5-chlorothiophen-2-yl)-3-hydroxyprop-2-enoate (PubChem CID 170922496) has the molecular formula C9H9ClO3S and a molecular weight of 232.69 g/mol. Its IUPAC name is ethyl 3-(5-chlorothiophen-2-yl)-3-hydroxyprop-2-enoate.

Molecular Properties

Compound Nameethyl 3-(5-chlorothiophen-2-yl)-3-hydroxyprop-2-enoate
PubChem CID170922496
Molecular FormulaC9H9ClO3S
Molecular Weight232.69 g/mol
Exact Mass232.00
IUPAC Nameethyl 3-(5-chlorothiophen-2-yl)-3-hydroxyprop-2-enoate
SMILESCCOC(=O)C=C(O)c1ccc(Cl)s1
InChIInChI=1S/C9H9ClO3S/c1-2-13-9(12)5-6(11)7-3-4-8(10)14-7/h3-5,11H,2H2,1H3
InChIKeyWRVZKKQMAKJKBM-UHFFFAOYSA-N
XLogP2.86
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.69
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(2,6-dichlorophenyl)-3-hydroxyprop-2-enoate
CID 169410059
(E)-3-(5-chlorothiophen-2-yl)pent-2-enoic acid
CID 82048795
diethyl 2-[(5-chlorothiophene-2-carbonyl)amino]propanedioate
CID 33241351
ethyl N-[(5-chlorothiophene-2-carbonyl)amino]carbamate
CID 30948453
ethyl 3-hydroxy-3-(4-methylphenyl)prop-2-enoate
CID 71356233
methyl (E)-3-(5-chlorothiophen-2-yl)but-2-enoate
CID 11127694
ethyl 3-hydroxy-3-(4-iodophenyl)prop-2-enoate
CID 170922843
ethyl (Z)-3-hydroxy-3-pyridin-4-ylprop-2-enoate
CID 54710377
ethyl 3-hydroxy-3-(3-methyl-2-pyridinyl)prop-2-enoate
CID 170923978
(Z)-2-(4-chlorophenyl)-4-ethoxy-4-oxobut-2-enoic acid
CID 141256904
ethyl 4-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]-1H-pyrazole-5-carboxylate
CID 75535866
ethyl (Z)-3-(2-chloro-5-nitrophenyl)-3-hydroxyprop-2-enoate
CID 134125641

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(5-chlorothiophen-2-yl)-3-hydroxyprop-2-enoate?
The IUPAC name of ethyl 3-(5-chlorothiophen-2-yl)-3-hydroxyprop-2-enoate (CID 170922496) is ethyl 3-(5-chlorothiophen-2-yl)-3-hydroxyprop-2-enoate.
What is the SMILES notation for ethyl 3-(5-chlorothiophen-2-yl)-3-hydroxyprop-2-enoate?
The canonical SMILES for ethyl 3-(5-chlorothiophen-2-yl)-3-hydroxyprop-2-enoate is CCOC(=O)C=C(O)c1ccc(Cl)s1.
What is the InChIKey of ethyl 3-(5-chlorothiophen-2-yl)-3-hydroxyprop-2-enoate?
The InChIKey is WRVZKKQMAKJKBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClO3S/c1-2-13-9(12)5-6(11)7-3-4-8(10)14-7/h3-5,11H,2H2,1H3.
What are the key properties of ethyl 3-(5-chlorothiophen-2-yl)-3-hydroxyprop-2-enoate?
ethyl 3-(5-chlorothiophen-2-yl)-3-hydroxyprop-2-enoate has a molecular weight of 232.69 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(5-chlorothiophen-2-yl)-3-hydroxyprop-2-enoate is sourced from PubChem (CID 170922496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).