methyl (E)-3-(5-thiophen-2-ylfuran-2-yl)but-2-enoate

C13H12O3S — CID 82543685

IUPACmethyl (E)-3-(5-thiophen-2-ylfuran-2-yl)but-2-enoate
SMILESCOC(=O)/C=C(\C)c1ccc(-c2cccs2)o1
InChIInChI=1S/C13H12O3S/c1-9(8-13(14)15-2)10-5-6-11(16-10)12-4-3-7-17-12/h3-8H,1-2H3/b9-8+
InChIKeyIJQXUIQWSHXVQL-CMDGGOBGSA-N
MW248.30 g/mol
LogP3.58
Rot. Bonds3

About methyl (E)-3-(5-thiophen-2-ylfuran-2-yl)but-2-enoate

methyl (E)-3-(5-thiophen-2-ylfuran-2-yl)but-2-enoate (PubChem CID 82543685) has the molecular formula C13H12O3S and a molecular weight of 248.30 g/mol. Its IUPAC name is methyl (E)-3-(5-thiophen-2-ylfuran-2-yl)but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(5-thiophen-2-ylfuran-2-yl)but-2-enoate
PubChem CID82543685
Molecular FormulaC13H12O3S
Molecular Weight248.30 g/mol
Exact Mass248.05
IUPAC Namemethyl (E)-3-(5-thiophen-2-ylfuran-2-yl)but-2-enoate
SMILESCOC(=O)/C=C(\C)c1ccc(-c2cccs2)o1
InChIInChI=1S/C13H12O3S/c1-9(8-13(14)15-2)10-5-6-11(16-10)12-4-3-7-17-12/h3-8H,1-2H3/b9-8+
InChIKeyIJQXUIQWSHXVQL-CMDGGOBGSA-N
XLogP3.58
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 53.58
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

methyl 3-(5-thiophen-2-ylfuran-2-yl)prop-2-enoate
CID 75608706
2-thiophen-2-yl-5-(5-thiophen-2-ylfuran-2-yl)furan
CID 102347671
methyl (E)-3-[5-(3-chloro-4-methoxyphenyl)furan-2-yl]but-2-enoate
CID 110447318
methyl 2-amino-3-(5-thiophen-2-ylfuran-2-yl)propanoate
CID 170884292
(E)-3-(3,4-dimethoxyphenyl)-N-[(5-thiophen-2-ylfuran-2-yl)methyl]prop-2-enamide
CID 119101802
methyl (E)-3-phenylbut-2-enoate
CID 5354835
N-methyl-N-(2-oxopyrrolidin-3-yl)-5-thiophen-2-ylfuran-2-carboxamide
CID 154852840
methyl 3-(5-thiophen-2-ylthiophen-2-yl)prop-2-enoate
CID 169479932
methyl 3-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoate
CID 79888768
1-propan-2-yl-3-[(5-thiophen-2-ylfuran-2-yl)methyl]urea
CID 122264543
methyl 3-(5-acetylfuran-2-yl)thiophene-2-carboxylate
CID 2739697
5-(5-thiophen-2-ylfuran-2-yl)thiophene-2-carbaldehyde
CID 817927

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(5-thiophen-2-ylfuran-2-yl)but-2-enoate?
The IUPAC name of methyl (E)-3-(5-thiophen-2-ylfuran-2-yl)but-2-enoate (CID 82543685) is methyl (E)-3-(5-thiophen-2-ylfuran-2-yl)but-2-enoate.
What is the SMILES notation for methyl (E)-3-(5-thiophen-2-ylfuran-2-yl)but-2-enoate?
The canonical SMILES for methyl (E)-3-(5-thiophen-2-ylfuran-2-yl)but-2-enoate is COC(=O)/C=C(\C)c1ccc(-c2cccs2)o1.
What is the InChIKey of methyl (E)-3-(5-thiophen-2-ylfuran-2-yl)but-2-enoate?
The InChIKey is IJQXUIQWSHXVQL-CMDGGOBGSA-N. The full InChI is InChI=1S/C13H12O3S/c1-9(8-13(14)15-2)10-5-6-11(16-10)12-4-3-7-17-12/h3-8H,1-2H3/b9-8+.
What are the key properties of methyl (E)-3-(5-thiophen-2-ylfuran-2-yl)but-2-enoate?
methyl (E)-3-(5-thiophen-2-ylfuran-2-yl)but-2-enoate has a molecular weight of 248.30 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(5-thiophen-2-ylfuran-2-yl)but-2-enoate is sourced from PubChem (CID 82543685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).