ethyl 5-[(9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoyl)amino]-4-cyano-3-methylthiophene-2-carboxylate

C18H9ClF16N2O3S — CID 4283202

About ethyl 5-[(9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoyl)amino]-4-cyano-3-methylthiophene-2-carboxylate

ethyl 5-[(9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoyl)amino]-4-cyano-3-methylthiophene-2-carboxylate (PubChem CID 4283202) has the molecular formula C18H9ClF16N2O3S and a molecular weight of 672.77 g/mol. Its IUPAC name is ethyl 5-[(9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoyl)amino]-4-cyano-3-methylthiophene-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[(9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoyl)amino]-4-cyano-3-methylthiophene-2-carboxylate
• PubChem CID: 4283202
• Molecular Formula: C18H9ClF16N2O3S
• Molecular Weight: 672.77 g/mol
• Exact Mass: 671.98
• IUPAC Name: ethyl 5-[(9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoyl)amino]-4-cyano-3-methylthiophene-2-carboxylate
• SMILES: CCOC(=O)c1sc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl)c(C#N)c1C
• InChI: InChI=1S/C18H9ClF16N2O3S/c1-3-40-9(38)7-5(2)6(4-36)8(41-7)37-10(39)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)18(19,34)35/h3H2,1-2H3,(H,37,39)
• InChIKey: UPYKFORQUOJGKH-UHFFFAOYSA-N
• XLogP: 7.32
• TPSA: 79.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.77
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoyl)amino]-4-cyano-3-methylthiophene-2-carboxylate?

The IUPAC name of ethyl 5-[(9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoyl)amino]-4-cyano-3-methylthiophene-2-carboxylate (CID 4283202) is ethyl 5-[(9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoyl)amino]-4-cyano-3-methylthiophene-2-carboxylate.

What is the SMILES notation for ethyl 5-[(9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoyl)amino]-4-cyano-3-methylthiophene-2-carboxylate?

The canonical SMILES for ethyl 5-[(9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoyl)amino]-4-cyano-3-methylthiophene-2-carboxylate is CCOC(=O)c1sc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl)c(C#N)c1C.

What is the InChIKey of ethyl 5-[(9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoyl)amino]-4-cyano-3-methylthiophene-2-carboxylate?

The InChIKey is UPYKFORQUOJGKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9ClF16N2O3S/c1-3-40-9(38)7-5(2)6(4-36)8(41-7)37-10(39)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)18(19,34)35/h3H2,1-2H3,(H,37,39).

What are the key properties of ethyl 5-[(9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoyl)amino]-4-cyano-3-methylthiophene-2-carboxylate?

ethyl 5-[(9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoyl)amino]-4-cyano-3-methylthiophene-2-carboxylate has a molecular weight of 672.77 g/mol, XLogP of 7.32, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[(9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoyl)amino]-4-cyano-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 4283202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).