methyl 3-[5-(2-acetyl-3-oxobut-1-enyl)furan-2-yl]thiophene-2-carboxylate

C16H14O5S — CID 2764749

IUPACmethyl 3-[5-(2-acetyl-3-oxobut-1-enyl)furan-2-yl]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1-c1ccc(C=C(C(C)=O)C(C)=O)o1
InChIInChI=1S/C16H14O5S/c1-9(17)13(10(2)18)8-11-4-5-14(21-11)12-6-7-22-15(12)16(19)20-3/h4-8H,1-3H3
InChIKeyDCIMVCDFGROIMA-UHFFFAOYSA-N
MW318.35 g/mol
LogP3.36
Rot. Bonds5

About methyl 3-[5-(2-acetyl-3-oxobut-1-enyl)furan-2-yl]thiophene-2-carboxylate

methyl 3-[5-(2-acetyl-3-oxobut-1-enyl)furan-2-yl]thiophene-2-carboxylate (PubChem CID 2764749) has the molecular formula C16H14O5S and a molecular weight of 318.35 g/mol. Its IUPAC name is methyl 3-[5-(2-acetyl-3-oxobut-1-enyl)furan-2-yl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[5-(2-acetyl-3-oxobut-1-enyl)furan-2-yl]thiophene-2-carboxylate
PubChem CID2764749
Molecular FormulaC16H14O5S
Molecular Weight318.35 g/mol
Exact Mass318.06
IUPAC Namemethyl 3-[5-(2-acetyl-3-oxobut-1-enyl)furan-2-yl]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1-c1ccc(C=C(C(C)=O)C(C)=O)o1
InChIInChI=1S/C16H14O5S/c1-9(17)13(10(2)18)8-11-4-5-14(21-11)12-6-7-22-15(12)16(19)20-3/h4-8H,1-3H3
InChIKeyDCIMVCDFGROIMA-UHFFFAOYSA-N
XLogP3.36
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

3-(5-Thiophen-2-yl-furan-2-yl)-propionic acid
CID 709558
2-Methyl-5-(2-thienyl)-3-furancarboxylic acid
CID 2796026
Methyl 3-[5-({[(2-thienylcarbonyl)oxy]imino}methyl)-2-furyl]thiophene-2-carboxylate
CID 9580492
Dimethyl 2-({5-[2-(methoxycarbonyl)-3-thienyl]-2-furyl}methylidene)malonate
CID 2739709
Methyl 3-[5-(2-cyano-3-ethoxy-3-oxo-1-propenyl)-2-furyl]-2-thiophenecarboxylate
CID 5706931
Methyl 3-(5-{[(benzoyloxy)imino]methyl}-2-furyl)-2-thiophenecarboxylate
CID 9581614
methyl 3-[5-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]thiophene-2-carboxylate
CID 44366838
Ethyl 4-[5-(4-methyl-2-thienyl)-5-oxo-pentoxy]benzoate
CID 3007750
Ethyl 4-[5-(3-methyl-2-thienyl)-5-oxo-pentoxy]benzoate
CID 3007751
Diethyl 2-({5-[2-(methoxycarbonyl)-3-thienyl]-2-furyl}methylene)malonate
CID 2764741
[2-(4-Methoxyphenyl)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 2352477
4-Propionylphenyl 2-thiophenecarboxylate
CID 811700

Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-(2-acetyl-3-oxobut-1-enyl)furan-2-yl]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[5-(2-acetyl-3-oxobut-1-enyl)furan-2-yl]thiophene-2-carboxylate (CID 2764749) is methyl 3-[5-(2-acetyl-3-oxobut-1-enyl)furan-2-yl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[5-(2-acetyl-3-oxobut-1-enyl)furan-2-yl]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[5-(2-acetyl-3-oxobut-1-enyl)furan-2-yl]thiophene-2-carboxylate is COC(=O)c1sccc1-c1ccc(C=C(C(C)=O)C(C)=O)o1.
What is the InChIKey of methyl 3-[5-(2-acetyl-3-oxobut-1-enyl)furan-2-yl]thiophene-2-carboxylate?
The InChIKey is DCIMVCDFGROIMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O5S/c1-9(17)13(10(2)18)8-11-4-5-14(21-11)12-6-7-22-15(12)16(19)20-3/h4-8H,1-3H3.
What are the key properties of methyl 3-[5-(2-acetyl-3-oxobut-1-enyl)furan-2-yl]thiophene-2-carboxylate?
methyl 3-[5-(2-acetyl-3-oxobut-1-enyl)furan-2-yl]thiophene-2-carboxylate has a molecular weight of 318.35 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-(2-acetyl-3-oxobut-1-enyl)furan-2-yl]thiophene-2-carboxylate is sourced from PubChem (CID 2764749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).