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

C20H16F2N6O4S2 — CID 19534288

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

6-(difluoromethyl)-4-(5-methylthiophen-2-yl)-3-[2-(4-nitropyrazol-1-yl)propanoylamino]thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 19534288) has the molecular formula C20H16F2N6O4S2 and a molecular weight of 506.52 g/mol. Its IUPAC name is 6-(difluoromethyl)-4-(5-methylthiophen-2-yl)-3-[2-(4-nitropyrazol-1-yl)propanoylamino]thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 6-(difluoromethyl)-4-(5-methylthiophen-2-yl)-3-[2-(4-nitropyrazol-1-yl)propanoylamino]thieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 19534288
• Molecular Formula: C20H16F2N6O4S2
• Molecular Weight: 506.52 g/mol
• Exact Mass: 506.06
• IUPAC Name: 6-(difluoromethyl)-4-(5-methylthiophen-2-yl)-3-[2-(4-nitropyrazol-1-yl)propanoylamino]thieno[2,3-b]pyridine-2-carboxamide
• SMILES: Cc1ccc(-c2cc(C(F)F)nc3sc(C(N)=O)c(NC(=O)C(C)n4cc([N+](=O)[O-])cn4)c23)s1
• InChI: InChI=1S/C20H16F2N6O4S2/c1-8-3-4-13(33-8)11-5-12(17(21)22)25-20-14(11)15(16(34-20)18(23)29)26-19(30)9(2)27-7-10(6-24-27)28(31)32/h3-7,9,17H,1-2H3,(H2,23,29)(H,26,30)
• InChIKey: ODKAHXWKPKESLY-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 146.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.52
LogP ≤ 5	4.67
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)-4-(5-methylthiophen-2-yl)-3-[2-(4-nitropyrazol-1-yl)propanoylamino]thieno[2,3-b]pyridine-2-carboxamide?

The IUPAC name of 6-(difluoromethyl)-4-(5-methylthiophen-2-yl)-3-[2-(4-nitropyrazol-1-yl)propanoylamino]thieno[2,3-b]pyridine-2-carboxamide (CID 19534288) is 6-(difluoromethyl)-4-(5-methylthiophen-2-yl)-3-[2-(4-nitropyrazol-1-yl)propanoylamino]thieno[2,3-b]pyridine-2-carboxamide.

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

The canonical SMILES for 6-(difluoromethyl)-4-(5-methylthiophen-2-yl)-3-[2-(4-nitropyrazol-1-yl)propanoylamino]thieno[2,3-b]pyridine-2-carboxamide is Cc1ccc(-c2cc(C(F)F)nc3sc(C(N)=O)c(NC(=O)C(C)n4cc([N+](=O)[O-])cn4)c23)s1.

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

The InChIKey is ODKAHXWKPKESLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2N6O4S2/c1-8-3-4-13(33-8)11-5-12(17(21)22)25-20-14(11)15(16(34-20)18(23)29)26-19(30)9(2)27-7-10(6-24-27)28(31)32/h3-7,9,17H,1-2H3,(H2,23,29)(H,26,30).

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

6-(difluoromethyl)-4-(5-methylthiophen-2-yl)-3-[2-(4-nitropyrazol-1-yl)propanoylamino]thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 506.52 g/mol, XLogP of 4.67, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(difluoromethyl)-4-(5-methylthiophen-2-yl)-3-[2-(4-nitropyrazol-1-yl)propanoylamino]thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 19534288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).