4-(furan-2-yl)-3-[[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carbonyl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

C25H11Cl5F3N3O5S — CID 19465955

About 4-(furan-2-yl)-3-[[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carbonyl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

4-(furan-2-yl)-3-[[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carbonyl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 19465955) has the molecular formula C25H11Cl5F3N3O5S and a molecular weight of 699.71 g/mol. Its IUPAC name is 4-(furan-2-yl)-3-[[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carbonyl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-(furan-2-yl)-3-[[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carbonyl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 19465955
• Molecular Formula: C25H11Cl5F3N3O5S
• Molecular Weight: 699.71 g/mol
• Exact Mass: 696.88
• IUPAC Name: 4-(furan-2-yl)-3-[[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carbonyl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
• SMILES: NC(=O)c1sc2nc(C(F)(F)F)cc(-c3ccco3)c2c1NC(=O)c1ccc(COc2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)o1
• InChI: InChI=1S/C25H11Cl5F3N3O5S/c26-14-15(27)17(29)20(18(30)16(14)28)40-7-8-3-4-11(41-8)23(38)36-19-13-9(10-2-1-5-39-10)6-12(25(31,32)33)35-24(13)42-21(19)22(34)37/h1-6H,7H2,(H2,34,37)(H,36,38)
• InChIKey: NPHRRVFVFJLGSB-UHFFFAOYSA-N
• XLogP: 9.37
• TPSA: 120.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.71
LogP ≤ 5	9.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 4-(furan-2-yl)-3-[[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carbonyl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

The IUPAC name of 4-(furan-2-yl)-3-[[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carbonyl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (CID 19465955) is 4-(furan-2-yl)-3-[[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carbonyl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

What is the SMILES notation for 4-(furan-2-yl)-3-[[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carbonyl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

The canonical SMILES for 4-(furan-2-yl)-3-[[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carbonyl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is NC(=O)c1sc2nc(C(F)(F)F)cc(-c3ccco3)c2c1NC(=O)c1ccc(COc2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)o1.

What is the InChIKey of 4-(furan-2-yl)-3-[[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carbonyl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

The InChIKey is NPHRRVFVFJLGSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H11Cl5F3N3O5S/c26-14-15(27)17(29)20(18(30)16(14)28)40-7-8-3-4-11(41-8)23(38)36-19-13-9(10-2-1-5-39-10)6-12(25(31,32)33)35-24(13)42-21(19)22(34)37/h1-6H,7H2,(H2,34,37)(H,36,38).

What are the key properties of 4-(furan-2-yl)-3-[[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carbonyl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

4-(furan-2-yl)-3-[[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carbonyl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 699.71 g/mol, XLogP of 9.37, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(furan-2-yl)-3-[[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carbonyl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 19465955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).