ethyl 3-amino-5-[(2,4-dimethylphenyl)carbamoyl]-6-methyl-4-(3-nitrophenyl)thieno[2,3-b]pyridine-2-carboxylate

C26H24N4O5S — CID 46506347

About ethyl 3-amino-5-[(2,4-dimethylphenyl)carbamoyl]-6-methyl-4-(3-nitrophenyl)thieno[2,3-b]pyridine-2-carboxylate

ethyl 3-amino-5-[(2,4-dimethylphenyl)carbamoyl]-6-methyl-4-(3-nitrophenyl)thieno[2,3-b]pyridine-2-carboxylate (PubChem CID 46506347) has the molecular formula C26H24N4O5S and a molecular weight of 504.57 g/mol. Its IUPAC name is ethyl 3-amino-5-[(2,4-dimethylphenyl)carbamoyl]-6-methyl-4-(3-nitrophenyl)thieno[2,3-b]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-amino-5-[(2,4-dimethylphenyl)carbamoyl]-6-methyl-4-(3-nitrophenyl)thieno[2,3-b]pyridine-2-carboxylate
• PubChem CID: 46506347
• Molecular Formula: C26H24N4O5S
• Molecular Weight: 504.57 g/mol
• Exact Mass: 504.15
• IUPAC Name: ethyl 3-amino-5-[(2,4-dimethylphenyl)carbamoyl]-6-methyl-4-(3-nitrophenyl)thieno[2,3-b]pyridine-2-carboxylate
• SMILES: CCOC(=O)c1sc2nc(C)c(C(=O)Nc3ccc(C)cc3C)c(-c3cccc([N+](=O)[O-])c3)c2c1N
• InChI: InChI=1S/C26H24N4O5S/c1-5-35-26(32)23-22(27)21-20(16-7-6-8-17(12-16)30(33)34)19(15(4)28-25(21)36-23)24(31)29-18-10-9-13(2)11-14(18)3/h6-12H,5,27H2,1-4H3,(H,29,31)
• InChIKey: XNCJCKHFTWIOFB-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 137.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.57
LogP ≤ 5	5.81
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 ethyl 3-amino-5-[(2,4-dimethylphenyl)carbamoyl]-6-methyl-4-(3-nitrophenyl)thieno[2,3-b]pyridine-2-carboxylate?

The IUPAC name of ethyl 3-amino-5-[(2,4-dimethylphenyl)carbamoyl]-6-methyl-4-(3-nitrophenyl)thieno[2,3-b]pyridine-2-carboxylate (CID 46506347) is ethyl 3-amino-5-[(2,4-dimethylphenyl)carbamoyl]-6-methyl-4-(3-nitrophenyl)thieno[2,3-b]pyridine-2-carboxylate.

What is the SMILES notation for ethyl 3-amino-5-[(2,4-dimethylphenyl)carbamoyl]-6-methyl-4-(3-nitrophenyl)thieno[2,3-b]pyridine-2-carboxylate?

The canonical SMILES for ethyl 3-amino-5-[(2,4-dimethylphenyl)carbamoyl]-6-methyl-4-(3-nitrophenyl)thieno[2,3-b]pyridine-2-carboxylate is CCOC(=O)c1sc2nc(C)c(C(=O)Nc3ccc(C)cc3C)c(-c3cccc([N+](=O)[O-])c3)c2c1N.

What is the InChIKey of ethyl 3-amino-5-[(2,4-dimethylphenyl)carbamoyl]-6-methyl-4-(3-nitrophenyl)thieno[2,3-b]pyridine-2-carboxylate?

The InChIKey is XNCJCKHFTWIOFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O5S/c1-5-35-26(32)23-22(27)21-20(16-7-6-8-17(12-16)30(33)34)19(15(4)28-25(21)36-23)24(31)29-18-10-9-13(2)11-14(18)3/h6-12H,5,27H2,1-4H3,(H,29,31).

What are the key properties of ethyl 3-amino-5-[(2,4-dimethylphenyl)carbamoyl]-6-methyl-4-(3-nitrophenyl)thieno[2,3-b]pyridine-2-carboxylate?

ethyl 3-amino-5-[(2,4-dimethylphenyl)carbamoyl]-6-methyl-4-(3-nitrophenyl)thieno[2,3-b]pyridine-2-carboxylate has a molecular weight of 504.57 g/mol, XLogP of 5.81, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-amino-5-[(2,4-dimethylphenyl)carbamoyl]-6-methyl-4-(3-nitrophenyl)thieno[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 46506347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).