methyl 4-oxo-7H-thieno[2,3-c]pyran-2-carboxylate

C9H8O4S — CID 131427405

IUPACmethyl 4-oxo-7H-thieno[2,3-c]pyran-2-carboxylate
SMILESCOC(=O)c1cc2c(s1)COCC2=O
InChIInChI=1S/C9H8O4S/c1-12-9(11)7-2-5-6(10)3-13-4-8(5)14-7/h2H,3-4H2,1H3
InChIKeyYOUJSQPPCWHGMF-UHFFFAOYSA-N
MW212.23 g/mol
LogP1.25
Rot. Bonds1

About methyl 4-oxo-7H-thieno[2,3-c]pyran-2-carboxylate

methyl 4-oxo-7H-thieno[2,3-c]pyran-2-carboxylate (PubChem CID 131427405) has the molecular formula C9H8O4S and a molecular weight of 212.23 g/mol. Its IUPAC name is methyl 4-oxo-7H-thieno[2,3-c]pyran-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-oxo-7H-thieno[2,3-c]pyran-2-carboxylate
PubChem CID131427405
Molecular FormulaC9H8O4S
Molecular Weight212.23 g/mol
Exact Mass212.01
IUPAC Namemethyl 4-oxo-7H-thieno[2,3-c]pyran-2-carboxylate
SMILESCOC(=O)c1cc2c(s1)COCC2=O
InChIInChI=1S/C9H8O4S/c1-12-9(11)7-2-5-6(10)3-13-4-8(5)14-7/h2H,3-4H2,1H3
InChIKeyYOUJSQPPCWHGMF-UHFFFAOYSA-N
XLogP1.25
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.23
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-oxo-7H-thieno[2,3-c]pyran-2-carboxylate?
The IUPAC name of methyl 4-oxo-7H-thieno[2,3-c]pyran-2-carboxylate (CID 131427405) is methyl 4-oxo-7H-thieno[2,3-c]pyran-2-carboxylate.
What is the SMILES notation for methyl 4-oxo-7H-thieno[2,3-c]pyran-2-carboxylate?
The canonical SMILES for methyl 4-oxo-7H-thieno[2,3-c]pyran-2-carboxylate is COC(=O)c1cc2c(s1)COCC2=O.
What is the InChIKey of methyl 4-oxo-7H-thieno[2,3-c]pyran-2-carboxylate?
The InChIKey is YOUJSQPPCWHGMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O4S/c1-12-9(11)7-2-5-6(10)3-13-4-8(5)14-7/h2H,3-4H2,1H3.
What are the key properties of methyl 4-oxo-7H-thieno[2,3-c]pyran-2-carboxylate?
methyl 4-oxo-7H-thieno[2,3-c]pyran-2-carboxylate has a molecular weight of 212.23 g/mol, XLogP of 1.25, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxo-7H-thieno[2,3-c]pyran-2-carboxylate is sourced from PubChem (CID 131427405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).