methyl 6-methylidene-2-thiophen-2-yl-2-(trifluoromethyl)-3H-pyran-4-carboxylate

C13H11F3O3S — CID 170555243

IUPACmethyl 6-methylidene-2-thiophen-2-yl-2-(trifluoromethyl)-3H-pyran-4-carboxylate
SMILESC=C1C=C(C(=O)OC)CC(c2cccs2)(C(F)(F)F)O1
InChIInChI=1S/C13H11F3O3S/c1-8-6-9(11(17)18-2)7-12(19-8,13(14,15)16)10-4-3-5-20-10/h3-6H,1,7H2,2H3
InChIKeyIJLCSPZEETYKNJ-UHFFFAOYSA-N
MW304.29 g/mol
LogP3.54
Rot. Bonds2

About methyl 6-methylidene-2-thiophen-2-yl-2-(trifluoromethyl)-3H-pyran-4-carboxylate

methyl 6-methylidene-2-thiophen-2-yl-2-(trifluoromethyl)-3H-pyran-4-carboxylate (PubChem CID 170555243) has the molecular formula C13H11F3O3S and a molecular weight of 304.29 g/mol. Its IUPAC name is methyl 6-methylidene-2-thiophen-2-yl-2-(trifluoromethyl)-3H-pyran-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-methylidene-2-thiophen-2-yl-2-(trifluoromethyl)-3H-pyran-4-carboxylate
PubChem CID170555243
Molecular FormulaC13H11F3O3S
Molecular Weight304.29 g/mol
Exact Mass304.04
IUPAC Namemethyl 6-methylidene-2-thiophen-2-yl-2-(trifluoromethyl)-3H-pyran-4-carboxylate
SMILESC=C1C=C(C(=O)OC)CC(c2cccs2)(C(F)(F)F)O1
InChIInChI=1S/C13H11F3O3S/c1-8-6-9(11(17)18-2)7-12(19-8,13(14,15)16)10-4-3-5-20-10/h3-6H,1,7H2,2H3
InChIKeyIJLCSPZEETYKNJ-UHFFFAOYSA-N
XLogP3.54
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.29
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 6-methylidene-2-thiophen-2-yl-2-(trifluoromethyl)-3H-pyran-4-carboxylate?
The IUPAC name of methyl 6-methylidene-2-thiophen-2-yl-2-(trifluoromethyl)-3H-pyran-4-carboxylate (CID 170555243) is methyl 6-methylidene-2-thiophen-2-yl-2-(trifluoromethyl)-3H-pyran-4-carboxylate.
What is the SMILES notation for methyl 6-methylidene-2-thiophen-2-yl-2-(trifluoromethyl)-3H-pyran-4-carboxylate?
The canonical SMILES for methyl 6-methylidene-2-thiophen-2-yl-2-(trifluoromethyl)-3H-pyran-4-carboxylate is C=C1C=C(C(=O)OC)CC(c2cccs2)(C(F)(F)F)O1.
What is the InChIKey of methyl 6-methylidene-2-thiophen-2-yl-2-(trifluoromethyl)-3H-pyran-4-carboxylate?
The InChIKey is IJLCSPZEETYKNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3O3S/c1-8-6-9(11(17)18-2)7-12(19-8,13(14,15)16)10-4-3-5-20-10/h3-6H,1,7H2,2H3.
What are the key properties of methyl 6-methylidene-2-thiophen-2-yl-2-(trifluoromethyl)-3H-pyran-4-carboxylate?
methyl 6-methylidene-2-thiophen-2-yl-2-(trifluoromethyl)-3H-pyran-4-carboxylate has a molecular weight of 304.29 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-methylidene-2-thiophen-2-yl-2-(trifluoromethyl)-3H-pyran-4-carboxylate is sourced from PubChem (CID 170555243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).