ethyl 4-[2-(5-ethoxycarbonyl-2-methylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophene-2-carboxylate

C21H18F6O4S2 — CID 146681763

IUPACethyl 4-[2-(5-ethoxycarbonyl-2-methylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1cc(C2=C(c3cc(C(=O)OCC)sc3C)C(F)(F)C(F)(F)C2(F)F)c(C)s1
InChIInChI=1S/C21H18F6O4S2/c1-5-30-17(28)13-7-11(9(3)32-13)15-16(20(24,25)21(26,27)19(15,22)23)12-8-14(33-10(12)4)18(29)31-6-2/h7-8H,5-6H2,1-4H3
InChIKeyWKPXHJQLONTGKN-UHFFFAOYSA-N
MW512.49 g/mol
LogP6.61
Rot. Bonds6

About ethyl 4-[2-(5-ethoxycarbonyl-2-methylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophene-2-carboxylate

ethyl 4-[2-(5-ethoxycarbonyl-2-methylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophene-2-carboxylate (PubChem CID 146681763) has the molecular formula C21H18F6O4S2 and a molecular weight of 512.49 g/mol. Its IUPAC name is ethyl 4-[2-(5-ethoxycarbonyl-2-methylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(5-ethoxycarbonyl-2-methylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophene-2-carboxylate
PubChem CID146681763
Molecular FormulaC21H18F6O4S2
Molecular Weight512.49 g/mol
Exact Mass512.06
IUPAC Nameethyl 4-[2-(5-ethoxycarbonyl-2-methylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1cc(C2=C(c3cc(C(=O)OCC)sc3C)C(F)(F)C(F)(F)C2(F)F)c(C)s1
InChIInChI=1S/C21H18F6O4S2/c1-5-30-17(28)13-7-11(9(3)32-13)15-16(20(24,25)21(26,27)19(15,22)23)12-8-14(33-10(12)4)18(29)31-6-2/h7-8H,5-6H2,1-4H3
InChIKeyWKPXHJQLONTGKN-UHFFFAOYSA-N
XLogP6.61
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.49
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(5-ethoxycarbonyl-2-methylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophene-2-carboxylate?
The IUPAC name of ethyl 4-[2-(5-ethoxycarbonyl-2-methylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophene-2-carboxylate (CID 146681763) is ethyl 4-[2-(5-ethoxycarbonyl-2-methylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 4-[2-(5-ethoxycarbonyl-2-methylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophene-2-carboxylate?
The canonical SMILES for ethyl 4-[2-(5-ethoxycarbonyl-2-methylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophene-2-carboxylate is CCOC(=O)c1cc(C2=C(c3cc(C(=O)OCC)sc3C)C(F)(F)C(F)(F)C2(F)F)c(C)s1.
What is the InChIKey of ethyl 4-[2-(5-ethoxycarbonyl-2-methylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophene-2-carboxylate?
The InChIKey is WKPXHJQLONTGKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F6O4S2/c1-5-30-17(28)13-7-11(9(3)32-13)15-16(20(24,25)21(26,27)19(15,22)23)12-8-14(33-10(12)4)18(29)31-6-2/h7-8H,5-6H2,1-4H3.
What are the key properties of ethyl 4-[2-(5-ethoxycarbonyl-2-methylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophene-2-carboxylate?
ethyl 4-[2-(5-ethoxycarbonyl-2-methylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophene-2-carboxylate has a molecular weight of 512.49 g/mol, XLogP of 6.61, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(5-ethoxycarbonyl-2-methylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophene-2-carboxylate is sourced from PubChem (CID 146681763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).