methyl (E)-3-[5-(4-chlorophenyl)thiophen-2-yl]but-2-enoate

C15H13ClO2S — CID 82543525

IUPACmethyl (E)-3-[5-(4-chlorophenyl)thiophen-2-yl]but-2-enoate
SMILESCOC(=O)/C=C(\C)c1ccc(-c2ccc(Cl)cc2)s1
InChIInChI=1S/C15H13ClO2S/c1-10(9-15(17)18-2)13-7-8-14(19-13)11-3-5-12(16)6-4-11/h3-9H,1-2H3/b10-9+
InChIKeyKJVZXITYIPTEGJ-MDZDMXLPSA-N
MW292.79 g/mol
LogP4.64
Rot. Bonds3

About methyl (E)-3-[5-(4-chlorophenyl)thiophen-2-yl]but-2-enoate

methyl (E)-3-[5-(4-chlorophenyl)thiophen-2-yl]but-2-enoate (PubChem CID 82543525) has the molecular formula C15H13ClO2S and a molecular weight of 292.79 g/mol. Its IUPAC name is methyl (E)-3-[5-(4-chlorophenyl)thiophen-2-yl]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[5-(4-chlorophenyl)thiophen-2-yl]but-2-enoate
PubChem CID82543525
Molecular FormulaC15H13ClO2S
Molecular Weight292.79 g/mol
Exact Mass292.03
IUPAC Namemethyl (E)-3-[5-(4-chlorophenyl)thiophen-2-yl]but-2-enoate
SMILESCOC(=O)/C=C(\C)c1ccc(-c2ccc(Cl)cc2)s1
InChIInChI=1S/C15H13ClO2S/c1-10(9-15(17)18-2)13-7-8-14(19-13)11-3-5-12(16)6-4-11/h3-9H,1-2H3/b10-9+
InChIKeyKJVZXITYIPTEGJ-MDZDMXLPSA-N
XLogP4.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.79
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-3-(5-chlorothiophen-2-yl)but-2-enoate
CID 11127694
methyl 4-[5-(4-chlorophenyl)thiophen-2-yl]-2-hydroxy-4-oxobut-2-enoate
CID 68590800
(E)-3-[5-(4-methylphenyl)thiophen-2-yl]but-2-enoic acid
CID 82544152
(E)-3-[5-(4-tert-butylphenyl)thiophen-2-yl]but-2-enoic acid
CID 82543806
5-(4-chlorophenyl)-N-(1-methoxypropan-2-yl)thiophene-2-carboxamide
CID 24658856
(E)-3-[5-(3-fluoro-4-methoxyphenyl)thiophen-2-yl]but-2-enoic acid
CID 82543862
methyl 1-[[5-(4-chlorophenyl)thiophene-2-carbonyl]amino]cyclopentane-1-carboxylate
CID 55571866
[2-(2-methoxyanilino)-2-oxoethyl] 5-(4-chlorophenyl)thiophene-2-carboxylate
CID 7847863
5-(4-chlorophenyl)-N-[2-(ethylamino)-2-oxoethyl]thiophene-2-carboxamide
CID 18145657
2,5-bis(4-chlorophenyl)thiophene
CID 3588046
[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 5-(4-chlorophenyl)thiophene-2-carboxylate
CID 8942013
1-[5-(3-chlorophenyl)thiophen-2-yl]ethanone
CID 4190812

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[5-(4-chlorophenyl)thiophen-2-yl]but-2-enoate?
The IUPAC name of methyl (E)-3-[5-(4-chlorophenyl)thiophen-2-yl]but-2-enoate (CID 82543525) is methyl (E)-3-[5-(4-chlorophenyl)thiophen-2-yl]but-2-enoate.
What is the SMILES notation for methyl (E)-3-[5-(4-chlorophenyl)thiophen-2-yl]but-2-enoate?
The canonical SMILES for methyl (E)-3-[5-(4-chlorophenyl)thiophen-2-yl]but-2-enoate is COC(=O)/C=C(\C)c1ccc(-c2ccc(Cl)cc2)s1.
What is the InChIKey of methyl (E)-3-[5-(4-chlorophenyl)thiophen-2-yl]but-2-enoate?
The InChIKey is KJVZXITYIPTEGJ-MDZDMXLPSA-N. The full InChI is InChI=1S/C15H13ClO2S/c1-10(9-15(17)18-2)13-7-8-14(19-13)11-3-5-12(16)6-4-11/h3-9H,1-2H3/b10-9+.
What are the key properties of methyl (E)-3-[5-(4-chlorophenyl)thiophen-2-yl]but-2-enoate?
methyl (E)-3-[5-(4-chlorophenyl)thiophen-2-yl]but-2-enoate has a molecular weight of 292.79 g/mol, XLogP of 4.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[5-(4-chlorophenyl)thiophen-2-yl]but-2-enoate is sourced from PubChem (CID 82543525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).