methyl 4-[3,3,4,4,5,5-hexafluoro-2-(5-methoxycarbonyl-2-methylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophene-2-carboxylate

C19H14F6O4S2 — CID 102360034

About methyl 4-[3,3,4,4,5,5-hexafluoro-2-(5-methoxycarbonyl-2-methylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophene-2-carboxylate

methyl 4-[3,3,4,4,5,5-hexafluoro-2-(5-methoxycarbonyl-2-methylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophene-2-carboxylate (PubChem CID 102360034) has the molecular formula C19H14F6O4S2 and a molecular weight of 484.44 g/mol. Its IUPAC name is methyl 4-[3,3,4,4,5,5-hexafluoro-2-(5-methoxycarbonyl-2-methylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophene-2-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[3,3,4,4,5,5-hexafluoro-2-(5-methoxycarbonyl-2-methylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophene-2-carboxylate
• PubChem CID: 102360034
• Molecular Formula: C19H14F6O4S2
• Molecular Weight: 484.44 g/mol
• Exact Mass: 484.02
• IUPAC Name: methyl 4-[3,3,4,4,5,5-hexafluoro-2-(5-methoxycarbonyl-2-methylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophene-2-carboxylate
• SMILES: COC(=O)c1cc(C2=C(c3cc(C(=O)OC)sc3C)C(F)(F)C(F)(F)C2(F)F)c(C)s1
• InChI: InChI=1S/C19H14F6O4S2/c1-7-9(5-11(30-7)15(26)28-3)13-14(18(22,23)19(24,25)17(13,20)21)10-6-12(16(27)29-4)31-8(10)2/h5-6H,1-4H3
• InChIKey: JMTWJTGHQRPCRK-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 52.60 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.44
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3,3,4,4,5,5-hexafluoro-2-(5-methoxycarbonyl-2-methylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophene-2-carboxylate?

The IUPAC name of methyl 4-[3,3,4,4,5,5-hexafluoro-2-(5-methoxycarbonyl-2-methylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophene-2-carboxylate (CID 102360034) is methyl 4-[3,3,4,4,5,5-hexafluoro-2-(5-methoxycarbonyl-2-methylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophene-2-carboxylate.

What is the SMILES notation for methyl 4-[3,3,4,4,5,5-hexafluoro-2-(5-methoxycarbonyl-2-methylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophene-2-carboxylate?

The canonical SMILES for methyl 4-[3,3,4,4,5,5-hexafluoro-2-(5-methoxycarbonyl-2-methylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophene-2-carboxylate is COC(=O)c1cc(C2=C(c3cc(C(=O)OC)sc3C)C(F)(F)C(F)(F)C2(F)F)c(C)s1.

What is the InChIKey of methyl 4-[3,3,4,4,5,5-hexafluoro-2-(5-methoxycarbonyl-2-methylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophene-2-carboxylate?

The InChIKey is JMTWJTGHQRPCRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F6O4S2/c1-7-9(5-11(30-7)15(26)28-3)13-14(18(22,23)19(24,25)17(13,20)21)10-6-12(16(27)29-4)31-8(10)2/h5-6H,1-4H3.

What are the key properties of methyl 4-[3,3,4,4,5,5-hexafluoro-2-(5-methoxycarbonyl-2-methylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophene-2-carboxylate?

methyl 4-[3,3,4,4,5,5-hexafluoro-2-(5-methoxycarbonyl-2-methylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophene-2-carboxylate has a molecular weight of 484.44 g/mol, XLogP of 5.83, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[3,3,4,4,5,5-hexafluoro-2-(5-methoxycarbonyl-2-methylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophene-2-carboxylate is sourced from PubChem (CID 102360034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).