ethyl (Z)-2-benzoyl-3-(5-chlorothiophen-2-yl)prop-2-enoate

C16H13ClO3S — CID 69186423

IUPACethyl (Z)-2-benzoyl-3-(5-chlorothiophen-2-yl)prop-2-enoate
SMILESCCOC(=O)/C(=C\c1ccc(Cl)s1)C(=O)c1ccccc1
InChIInChI=1S/C16H13ClO3S/c1-2-20-16(19)13(10-12-8-9-14(17)21-12)15(18)11-6-4-3-5-7-11/h3-10H,2H2,1H3/b13-10-
InChIKeyBDOPJUHQUSWIBH-RAXLEYEMSA-N
MW320.80 g/mol
LogP4.23
Rot. Bonds5

About ethyl (Z)-2-benzoyl-3-(5-chlorothiophen-2-yl)prop-2-enoate

ethyl (Z)-2-benzoyl-3-(5-chlorothiophen-2-yl)prop-2-enoate (PubChem CID 69186423) has the molecular formula C16H13ClO3S and a molecular weight of 320.80 g/mol. Its IUPAC name is ethyl (Z)-2-benzoyl-3-(5-chlorothiophen-2-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-benzoyl-3-(5-chlorothiophen-2-yl)prop-2-enoate
PubChem CID69186423
Molecular FormulaC16H13ClO3S
Molecular Weight320.80 g/mol
Exact Mass320.03
IUPAC Nameethyl (Z)-2-benzoyl-3-(5-chlorothiophen-2-yl)prop-2-enoate
SMILESCCOC(=O)/C(=C\c1ccc(Cl)s1)C(=O)c1ccccc1
InChIInChI=1S/C16H13ClO3S/c1-2-20-16(19)13(10-12-8-9-14(17)21-12)15(18)11-6-4-3-5-7-11/h3-10H,2H2,1H3/b13-10-
InChIKeyBDOPJUHQUSWIBH-RAXLEYEMSA-N
XLogP4.23
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.80
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-2-benzoyl-3-phenylprop-2-enoate
CID 5378099
ethyl (Z)-2-benzoyl-3-(6-chloro-3-pyridinyl)prop-2-enoate
CID 86602399
ethyl (E)-2-benzoyl-3-(4-bromophenyl)prop-2-enoate
CID 5388477
diethyl (Z)-2-benzoylbut-2-enedioate
CID 12750314
ethyl (E)-2-benzoyl-3-ethoxyprop-2-enoate
CID 3034576
ethyl 2-oxo-2-phenylacetate
CID 15349
ethyl (E)-2-benzoyl-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 5388469
ethyl (E)-2-benzoyl-3-(2-nitrophenyl)prop-2-enoate
CID 6421997
ethyl (E)-2-benzoyl-4-bromopent-2-enoate
CID 134890203
ethyl (Z)-3-(1,3-benzodioxol-5-yl)-2-benzoylprop-2-enoate
CID 6172846
2-[(5-chlorothiophen-2-yl)methylidene]-N,N'-diphenylpropanediamide
CID 51111967
ethyl 4-(5-chlorothiophen-2-yl)but-3-enoate
CID 170795521

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-benzoyl-3-(5-chlorothiophen-2-yl)prop-2-enoate?
The IUPAC name of ethyl (Z)-2-benzoyl-3-(5-chlorothiophen-2-yl)prop-2-enoate (CID 69186423) is ethyl (Z)-2-benzoyl-3-(5-chlorothiophen-2-yl)prop-2-enoate.
What is the SMILES notation for ethyl (Z)-2-benzoyl-3-(5-chlorothiophen-2-yl)prop-2-enoate?
The canonical SMILES for ethyl (Z)-2-benzoyl-3-(5-chlorothiophen-2-yl)prop-2-enoate is CCOC(=O)/C(=C\c1ccc(Cl)s1)C(=O)c1ccccc1.
What is the InChIKey of ethyl (Z)-2-benzoyl-3-(5-chlorothiophen-2-yl)prop-2-enoate?
The InChIKey is BDOPJUHQUSWIBH-RAXLEYEMSA-N. The full InChI is InChI=1S/C16H13ClO3S/c1-2-20-16(19)13(10-12-8-9-14(17)21-12)15(18)11-6-4-3-5-7-11/h3-10H,2H2,1H3/b13-10-.
What are the key properties of ethyl (Z)-2-benzoyl-3-(5-chlorothiophen-2-yl)prop-2-enoate?
ethyl (Z)-2-benzoyl-3-(5-chlorothiophen-2-yl)prop-2-enoate has a molecular weight of 320.80 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-benzoyl-3-(5-chlorothiophen-2-yl)prop-2-enoate is sourced from PubChem (CID 69186423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).