methyl 5-(5-formylthiophen-2-yl)-2-methylfuran-3-carboxylate

C12H10O4S — CID 131843698

IUPACmethyl 5-(5-formylthiophen-2-yl)-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(C=O)s2)oc1C
InChIInChI=1S/C12H10O4S/c1-7-9(12(14)15-2)5-10(16-7)11-4-3-8(6-13)17-11/h3-6H,1-2H3
InChIKeyKTNRLZPOEBJRQG-UHFFFAOYSA-N
MW250.27 g/mol
LogP2.92
Rot. Bonds3

About methyl 5-(5-formylthiophen-2-yl)-2-methylfuran-3-carboxylate

methyl 5-(5-formylthiophen-2-yl)-2-methylfuran-3-carboxylate (PubChem CID 131843698) has the molecular formula C12H10O4S and a molecular weight of 250.27 g/mol. Its IUPAC name is methyl 5-(5-formylthiophen-2-yl)-2-methylfuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(5-formylthiophen-2-yl)-2-methylfuran-3-carboxylate
PubChem CID131843698
Molecular FormulaC12H10O4S
Molecular Weight250.27 g/mol
Exact Mass250.03
IUPAC Namemethyl 5-(5-formylthiophen-2-yl)-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(C=O)s2)oc1C
InChIInChI=1S/C12H10O4S/c1-7-9(12(14)15-2)5-10(16-7)11-4-3-8(6-13)17-11/h3-6H,1-2H3
InChIKeyKTNRLZPOEBJRQG-UHFFFAOYSA-N
XLogP2.92
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.27
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(5-formylthiophen-2-yl)-2-methylfuran-3-carboxylate?
The IUPAC name of methyl 5-(5-formylthiophen-2-yl)-2-methylfuran-3-carboxylate (CID 131843698) is methyl 5-(5-formylthiophen-2-yl)-2-methylfuran-3-carboxylate.
What is the SMILES notation for methyl 5-(5-formylthiophen-2-yl)-2-methylfuran-3-carboxylate?
The canonical SMILES for methyl 5-(5-formylthiophen-2-yl)-2-methylfuran-3-carboxylate is COC(=O)c1cc(-c2ccc(C=O)s2)oc1C.
What is the InChIKey of methyl 5-(5-formylthiophen-2-yl)-2-methylfuran-3-carboxylate?
The InChIKey is KTNRLZPOEBJRQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O4S/c1-7-9(12(14)15-2)5-10(16-7)11-4-3-8(6-13)17-11/h3-6H,1-2H3.
What are the key properties of methyl 5-(5-formylthiophen-2-yl)-2-methylfuran-3-carboxylate?
methyl 5-(5-formylthiophen-2-yl)-2-methylfuran-3-carboxylate has a molecular weight of 250.27 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(5-formylthiophen-2-yl)-2-methylfuran-3-carboxylate is sourced from PubChem (CID 131843698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).