2-O-ethyl 4-O-propan-2-yl 3-methyl-5-[[5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carbonyl]amino]thiophene-2,4-dicarboxylate

C24H20F5NO7S — CID 19461374

About 2-O-ethyl 4-O-propan-2-yl 3-methyl-5-[[5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carbonyl]amino]thiophene-2,4-dicarboxylate

2-O-ethyl 4-O-propan-2-yl 3-methyl-5-[[5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carbonyl]amino]thiophene-2,4-dicarboxylate (PubChem CID 19461374) has the molecular formula C24H20F5NO7S and a molecular weight of 561.48 g/mol. Its IUPAC name is 2-O-ethyl 4-O-propan-2-yl 3-methyl-5-[[5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carbonyl]amino]thiophene-2,4-dicarboxylate.

Molecular Properties

• Compound Name: 2-O-ethyl 4-O-propan-2-yl 3-methyl-5-[[5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carbonyl]amino]thiophene-2,4-dicarboxylate
• PubChem CID: 19461374
• Molecular Formula: C24H20F5NO7S
• Molecular Weight: 561.48 g/mol
• Exact Mass: 561.09
• IUPAC Name: 2-O-ethyl 4-O-propan-2-yl 3-methyl-5-[[5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carbonyl]amino]thiophene-2,4-dicarboxylate
• SMILES: CCOC(=O)c1sc(NC(=O)c2ccc(COc3c(F)c(F)c(F)c(F)c3F)o2)c(C(=O)OC(C)C)c1C
• InChI: InChI=1S/C24H20F5NO7S/c1-5-34-24(33)20-10(4)13(23(32)36-9(2)3)22(38-20)30-21(31)12-7-6-11(37-12)8-35-19-17(28)15(26)14(25)16(27)18(19)29/h6-7,9H,5,8H2,1-4H3,(H,30,31)
• InChIKey: BBQBKQQJJZNHMN-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 104.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.48
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-O-ethyl 4-O-propan-2-yl 3-methyl-5-[[5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carbonyl]amino]thiophene-2,4-dicarboxylate?

The IUPAC name of 2-O-ethyl 4-O-propan-2-yl 3-methyl-5-[[5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carbonyl]amino]thiophene-2,4-dicarboxylate (CID 19461374) is 2-O-ethyl 4-O-propan-2-yl 3-methyl-5-[[5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carbonyl]amino]thiophene-2,4-dicarboxylate.

What is the SMILES notation for 2-O-ethyl 4-O-propan-2-yl 3-methyl-5-[[5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carbonyl]amino]thiophene-2,4-dicarboxylate?

The canonical SMILES for 2-O-ethyl 4-O-propan-2-yl 3-methyl-5-[[5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carbonyl]amino]thiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=O)c2ccc(COc3c(F)c(F)c(F)c(F)c3F)o2)c(C(=O)OC(C)C)c1C.

What is the InChIKey of 2-O-ethyl 4-O-propan-2-yl 3-methyl-5-[[5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carbonyl]amino]thiophene-2,4-dicarboxylate?

The InChIKey is BBQBKQQJJZNHMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F5NO7S/c1-5-34-24(33)20-10(4)13(23(32)36-9(2)3)22(38-20)30-21(31)12-7-6-11(37-12)8-35-19-17(28)15(26)14(25)16(27)18(19)29/h6-7,9H,5,8H2,1-4H3,(H,30,31).

What are the key properties of 2-O-ethyl 4-O-propan-2-yl 3-methyl-5-[[5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carbonyl]amino]thiophene-2,4-dicarboxylate?

2-O-ethyl 4-O-propan-2-yl 3-methyl-5-[[5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carbonyl]amino]thiophene-2,4-dicarboxylate has a molecular weight of 561.48 g/mol, XLogP of 5.92, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-O-ethyl 4-O-propan-2-yl 3-methyl-5-[[5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carbonyl]amino]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 19461374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).