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

C25H12Cl5F2N3O5S — CID 19465980

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

6-(difluoromethyl)-4-(furan-2-yl)-3-[[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 19465980) has the molecular formula C25H12Cl5F2N3O5S and a molecular weight of 681.72 g/mol. Its IUPAC name is 6-(difluoromethyl)-4-(furan-2-yl)-3-[[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 6-(difluoromethyl)-4-(furan-2-yl)-3-[[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 19465980
• Molecular Formula: C25H12Cl5F2N3O5S
• Molecular Weight: 681.72 g/mol
• Exact Mass: 678.89
• IUPAC Name: 6-(difluoromethyl)-4-(furan-2-yl)-3-[[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide
• SMILES: NC(=O)c1sc2nc(C(F)F)cc(-c3ccco3)c2c1NC(=O)c1ccc(COc2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)o1
• InChI: InChI=1S/C25H12Cl5F2N3O5S/c26-14-15(27)17(29)20(18(30)16(14)28)39-7-8-3-4-12(40-8)24(37)35-19-13-9(11-2-1-5-38-11)6-10(22(31)32)34-25(13)41-21(19)23(33)36/h1-6,22H,7H2,(H2,33,36)(H,35,37)
• InChIKey: DZALIFGAAQYDMD-UHFFFAOYSA-N
• XLogP: 9.28
• TPSA: 120.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.72
LogP ≤ 5	9.28
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 6-(difluoromethyl)-4-(furan-2-yl)-3-[[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide?

The IUPAC name of 6-(difluoromethyl)-4-(furan-2-yl)-3-[[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide (CID 19465980) is 6-(difluoromethyl)-4-(furan-2-yl)-3-[[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide.

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

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

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

The InChIKey is DZALIFGAAQYDMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H12Cl5F2N3O5S/c26-14-15(27)17(29)20(18(30)16(14)28)39-7-8-3-4-12(40-8)24(37)35-19-13-9(11-2-1-5-38-11)6-10(22(31)32)34-25(13)41-21(19)23(33)36/h1-6,22H,7H2,(H2,33,36)(H,35,37).

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

6-(difluoromethyl)-4-(furan-2-yl)-3-[[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 681.72 g/mol, XLogP of 9.28, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(difluoromethyl)-4-(furan-2-yl)-3-[[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 19465980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).