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

C13H9ClO4S — CID 2394114

IUPAC[2-(5-chlorothiophen-2-yl)-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate
SMILESO=C(/C=C/c1ccco1)OCC(=O)c1ccc(Cl)s1
InChIInChI=1S/C13H9ClO4S/c14-12-5-4-11(19-12)10(15)8-18-13(16)6-3-9-2-1-7-17-9/h1-7H,8H2/b6-3+
InChIKeyVCPRFZOIWUAPSK-ZZXKWVIFSA-N
MW296.73 g/mol
LogP3.43
Rot. Bonds5

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

[2-(5-chlorothiophen-2-yl)-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate (PubChem CID 2394114) has the molecular formula C13H9ClO4S and a molecular weight of 296.73 g/mol. Its IUPAC name is [2-(5-chlorothiophen-2-yl)-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-(5-chlorothiophen-2-yl)-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate
PubChem CID2394114
Molecular FormulaC13H9ClO4S
Molecular Weight296.73 g/mol
Exact Mass295.99
IUPAC Name[2-(5-chlorothiophen-2-yl)-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate
SMILESO=C(/C=C/c1ccco1)OCC(=O)c1ccc(Cl)s1
InChIInChI=1S/C13H9ClO4S/c14-12-5-4-11(19-12)10(15)8-18-13(16)6-3-9-2-1-7-17-9/h1-7H,8H2/b6-3+
InChIKeyVCPRFZOIWUAPSK-ZZXKWVIFSA-N
XLogP3.43
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.73
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate?
The IUPAC name of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate (CID 2394114) is [2-(5-chlorothiophen-2-yl)-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate.
What is the SMILES notation for [2-(5-chlorothiophen-2-yl)-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate?
The canonical SMILES for [2-(5-chlorothiophen-2-yl)-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate is O=C(/C=C/c1ccco1)OCC(=O)c1ccc(Cl)s1.
What is the InChIKey of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate?
The InChIKey is VCPRFZOIWUAPSK-ZZXKWVIFSA-N. The full InChI is InChI=1S/C13H9ClO4S/c14-12-5-4-11(19-12)10(15)8-18-13(16)6-3-9-2-1-7-17-9/h1-7H,8H2/b6-3+.
What are the key properties of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate?
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate has a molecular weight of 296.73 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chlorothiophen-2-yl)-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate is sourced from PubChem (CID 2394114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).