3-amino-4-(furan-2-yl)-6-methyl-N-(2-methylphenyl)-2-(3-nitrobenzoyl)thieno[2,3-b]pyridine-5-carboxamide

C27H20N4O5S — CID 23769743

About 3-amino-4-(furan-2-yl)-6-methyl-N-(2-methylphenyl)-2-(3-nitrobenzoyl)thieno[2,3-b]pyridine-5-carboxamide

3-amino-4-(furan-2-yl)-6-methyl-N-(2-methylphenyl)-2-(3-nitrobenzoyl)thieno[2,3-b]pyridine-5-carboxamide (PubChem CID 23769743) has the molecular formula C27H20N4O5S and a molecular weight of 512.55 g/mol. Its IUPAC name is 3-amino-4-(furan-2-yl)-6-methyl-N-(2-methylphenyl)-2-(3-nitrobenzoyl)thieno[2,3-b]pyridine-5-carboxamide.

Molecular Properties

• Compound Name: 3-amino-4-(furan-2-yl)-6-methyl-N-(2-methylphenyl)-2-(3-nitrobenzoyl)thieno[2,3-b]pyridine-5-carboxamide
• PubChem CID: 23769743
• Molecular Formula: C27H20N4O5S
• Molecular Weight: 512.55 g/mol
• Exact Mass: 512.12
• IUPAC Name: 3-amino-4-(furan-2-yl)-6-methyl-N-(2-methylphenyl)-2-(3-nitrobenzoyl)thieno[2,3-b]pyridine-5-carboxamide
• SMILES: Cc1ccccc1NC(=O)c1c(C)nc2sc(C(=O)c3cccc([N+](=O)[O-])c3)c(N)c2c1-c1ccco1
• InChI: InChI=1S/C27H20N4O5S/c1-14-7-3-4-10-18(14)30-26(33)20-15(2)29-27-22(21(20)19-11-6-12-36-19)23(28)25(37-27)24(32)16-8-5-9-17(13-16)31(34)35/h3-13H,28H2,1-2H3,(H,30,33)
• InChIKey: IKQIRJBGUAOMMD-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 141.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.55
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 3-amino-4-(furan-2-yl)-6-methyl-N-(2-methylphenyl)-2-(3-nitrobenzoyl)thieno[2,3-b]pyridine-5-carboxamide?

The IUPAC name of 3-amino-4-(furan-2-yl)-6-methyl-N-(2-methylphenyl)-2-(3-nitrobenzoyl)thieno[2,3-b]pyridine-5-carboxamide (CID 23769743) is 3-amino-4-(furan-2-yl)-6-methyl-N-(2-methylphenyl)-2-(3-nitrobenzoyl)thieno[2,3-b]pyridine-5-carboxamide.

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

The canonical SMILES for 3-amino-4-(furan-2-yl)-6-methyl-N-(2-methylphenyl)-2-(3-nitrobenzoyl)thieno[2,3-b]pyridine-5-carboxamide is Cc1ccccc1NC(=O)c1c(C)nc2sc(C(=O)c3cccc([N+](=O)[O-])c3)c(N)c2c1-c1ccco1.

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

The InChIKey is IKQIRJBGUAOMMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N4O5S/c1-14-7-3-4-10-18(14)30-26(33)20-15(2)29-27-22(21(20)19-11-6-12-36-19)23(28)25(37-27)24(32)16-8-5-9-17(13-16)31(34)35/h3-13H,28H2,1-2H3,(H,30,33).

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

3-amino-4-(furan-2-yl)-6-methyl-N-(2-methylphenyl)-2-(3-nitrobenzoyl)thieno[2,3-b]pyridine-5-carboxamide has a molecular weight of 512.55 g/mol, XLogP of 6.15, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-4-(furan-2-yl)-6-methyl-N-(2-methylphenyl)-2-(3-nitrobenzoyl)thieno[2,3-b]pyridine-5-carboxamide is sourced from PubChem (CID 23769743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).