methyl 6-ethyl-2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C21H16F17NO3S — CID 3644432

About methyl 6-ethyl-2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 6-ethyl-2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 3644432) has the molecular formula C21H16F17NO3S and a molecular weight of 685.40 g/mol. Its IUPAC name is methyl 6-ethyl-2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 6-ethyl-2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 3644432
• Molecular Formula: C21H16F17NO3S
• Molecular Weight: 685.40 g/mol
• Exact Mass: 685.06
• IUPAC Name: methyl 6-ethyl-2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCC1CCc2c(sc(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)F)c2C(=O)OC)C1
• InChI: InChI=1S/C21H16F17NO3S/c1-3-7-4-5-8-9(6-7)43-11(10(8)12(40)42-2)39-13(41)14(22,23)15(24,25)16(26,27)17(28,29)18(30,31)19(32,33)20(34,35)21(36,37)38/h7H,3-6H2,1-2H3,(H,39,41)
• InChIKey: JBWFWEKTSYTPLX-UHFFFAOYSA-N
• XLogP: 8.00
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.40
LogP ≤ 5	8.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 6-ethyl-2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of methyl 6-ethyl-2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 3644432) is methyl 6-ethyl-2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for methyl 6-ethyl-2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for methyl 6-ethyl-2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCC1CCc2c(sc(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)F)c2C(=O)OC)C1.

What is the InChIKey of methyl 6-ethyl-2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is JBWFWEKTSYTPLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F17NO3S/c1-3-7-4-5-8-9(6-7)43-11(10(8)12(40)42-2)39-13(41)14(22,23)15(24,25)16(26,27)17(28,29)18(30,31)19(32,33)20(34,35)21(36,37)38/h7H,3-6H2,1-2H3,(H,39,41).

What are the key properties of methyl 6-ethyl-2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

methyl 6-ethyl-2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 685.40 g/mol, XLogP of 8.00, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-ethyl-2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 3644432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).