6-(difluoromethyl)-3-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-4-(5-methylthiophen-2-yl)thieno[2,3-b]pyridine-2-carboxamide

C21H18F2N6O4S2 — CID 19515882

About 6-(difluoromethyl)-3-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-4-(5-methylthiophen-2-yl)thieno[2,3-b]pyridine-2-carboxamide

6-(difluoromethyl)-3-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-4-(5-methylthiophen-2-yl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 19515882) has the molecular formula C21H18F2N6O4S2 and a molecular weight of 520.54 g/mol. Its IUPAC name is 6-(difluoromethyl)-3-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-4-(5-methylthiophen-2-yl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 6-(difluoromethyl)-3-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-4-(5-methylthiophen-2-yl)thieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 19515882
• Molecular Formula: C21H18F2N6O4S2
• Molecular Weight: 520.54 g/mol
• Exact Mass: 520.08
• IUPAC Name: 6-(difluoromethyl)-3-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-4-(5-methylthiophen-2-yl)thieno[2,3-b]pyridine-2-carboxamide
• SMILES: Cc1ccc(-c2cc(C(F)F)nc3sc(C(N)=O)c(NC(=O)Cn4nc(C)c([N+](=O)[O-])c4C)c23)s1
• InChI: InChI=1S/C21H18F2N6O4S2/c1-8-4-5-13(34-8)11-6-12(19(22)23)25-21-15(11)16(18(35-21)20(24)31)26-14(30)7-28-10(3)17(29(32)33)9(2)27-28/h4-6,19H,7H2,1-3H3,(H2,24,31)(H,26,30)
• InChIKey: BZODJCNQBFAROI-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 146.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.54
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(difluoromethyl)-3-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-4-(5-methylthiophen-2-yl)thieno[2,3-b]pyridine-2-carboxamide?

The IUPAC name of 6-(difluoromethyl)-3-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-4-(5-methylthiophen-2-yl)thieno[2,3-b]pyridine-2-carboxamide (CID 19515882) is 6-(difluoromethyl)-3-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-4-(5-methylthiophen-2-yl)thieno[2,3-b]pyridine-2-carboxamide.

What is the SMILES notation for 6-(difluoromethyl)-3-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-4-(5-methylthiophen-2-yl)thieno[2,3-b]pyridine-2-carboxamide?

The canonical SMILES for 6-(difluoromethyl)-3-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-4-(5-methylthiophen-2-yl)thieno[2,3-b]pyridine-2-carboxamide is Cc1ccc(-c2cc(C(F)F)nc3sc(C(N)=O)c(NC(=O)Cn4nc(C)c([N+](=O)[O-])c4C)c23)s1.

What is the InChIKey of 6-(difluoromethyl)-3-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-4-(5-methylthiophen-2-yl)thieno[2,3-b]pyridine-2-carboxamide?

The InChIKey is BZODJCNQBFAROI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N6O4S2/c1-8-4-5-13(34-8)11-6-12(19(22)23)25-21-15(11)16(18(35-21)20(24)31)26-14(30)7-28-10(3)17(29(32)33)9(2)27-28/h4-6,19H,7H2,1-3H3,(H2,24,31)(H,26,30).

What are the key properties of 6-(difluoromethyl)-3-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-4-(5-methylthiophen-2-yl)thieno[2,3-b]pyridine-2-carboxamide?

6-(difluoromethyl)-3-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-4-(5-methylthiophen-2-yl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 520.54 g/mol, XLogP of 4.73, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(difluoromethyl)-3-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-4-(5-methylthiophen-2-yl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 19515882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).