[2-(5-chlorothiophen-2-yl)-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate

C15H10BrClO3S — CID 7971986

IUPAC[2-(5-chlorothiophen-2-yl)-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccc(Br)cc1)OCC(=O)c1ccc(Cl)s1
InChIInChI=1S/C15H10BrClO3S/c16-11-4-1-10(2-5-11)3-8-15(19)20-9-12(18)13-6-7-14(17)21-13/h1-8H,9H2/b8-3+
InChIKeyBVOAJWVBOKIGKJ-FPYGCLRLSA-N
MW385.67 g/mol
LogP4.60
Rot. Bonds5

About [2-(5-chlorothiophen-2-yl)-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate

[2-(5-chlorothiophen-2-yl)-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate (PubChem CID 7971986) has the molecular formula C15H10BrClO3S and a molecular weight of 385.67 g/mol. Its IUPAC name is [2-(5-chlorothiophen-2-yl)-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(5-chlorothiophen-2-yl)-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate
PubChem CID7971986
Molecular FormulaC15H10BrClO3S
Molecular Weight385.67 g/mol
Exact Mass383.92
IUPAC Name[2-(5-chlorothiophen-2-yl)-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccc(Br)cc1)OCC(=O)c1ccc(Cl)s1
InChIInChI=1S/C15H10BrClO3S/c16-11-4-1-10(2-5-11)3-8-15(19)20-9-12(18)13-6-7-14(17)21-13/h1-8H,9H2/b8-3+
InChIKeyBVOAJWVBOKIGKJ-FPYGCLRLSA-N
XLogP4.60
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.67
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(5-chlorothiophen-2-yl)-2-oxoethyl] (E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 7791065
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 71953152
[2-(4-fluorophenyl)-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate
CID 7971851
[2-(2-methoxyphenyl)-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate
CID 7971654
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] (E)-3-(4-bromophenyl)prop-2-enoate
CID 7486425
[2-(4-bromophenyl)-2-oxoethyl] 3-(4-nitrophenyl)prop-2-enoate
CID 4644821
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate
CID 7971731
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 8837025
2-(4-bromo-2-chlorophenoxy)-1-(5-chlorothiophen-2-yl)ethanone
CID 60624989
ethyl (E)-3-[4-(4-bromophenyl)phenyl]prop-2-enoate
CID 10544468
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 4842003
[2-(5-bromothiophen-2-yl)-2-oxoethyl] 3-(3-nitrophenyl)prop-2-enoate
CID 3460365

Frequently Asked Questions

What is the IUPAC name of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate?
The IUPAC name of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate (CID 7971986) is [2-(5-chlorothiophen-2-yl)-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate.
What is the SMILES notation for [2-(5-chlorothiophen-2-yl)-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate?
The canonical SMILES for [2-(5-chlorothiophen-2-yl)-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate is O=C(/C=C/c1ccc(Br)cc1)OCC(=O)c1ccc(Cl)s1.
What is the InChIKey of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate?
The InChIKey is BVOAJWVBOKIGKJ-FPYGCLRLSA-N. The full InChI is InChI=1S/C15H10BrClO3S/c16-11-4-1-10(2-5-11)3-8-15(19)20-9-12(18)13-6-7-14(17)21-13/h1-8H,9H2/b8-3+.
What are the key properties of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate?
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate has a molecular weight of 385.67 g/mol, XLogP of 4.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chlorothiophen-2-yl)-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate is sourced from PubChem (CID 7971986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).