ethyl 4-cyano-3-methyl-5-[(6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)amino]thiophene-2-carboxylate

C25H23N5O3S — CID 55360099

About ethyl 4-cyano-3-methyl-5-[(6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)amino]thiophene-2-carboxylate

ethyl 4-cyano-3-methyl-5-[(6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)amino]thiophene-2-carboxylate (PubChem CID 55360099) has the molecular formula C25H23N5O3S and a molecular weight of 473.56 g/mol. Its IUPAC name is ethyl 4-cyano-3-methyl-5-[(6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)amino]thiophene-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-cyano-3-methyl-5-[(6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)amino]thiophene-2-carboxylate
• PubChem CID: 55360099
• Molecular Formula: C25H23N5O3S
• Molecular Weight: 473.56 g/mol
• Exact Mass: 473.15
• IUPAC Name: ethyl 4-cyano-3-methyl-5-[(6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)amino]thiophene-2-carboxylate
• SMILES: CCOC(=O)c1sc(NC(=O)c2cc(-c3ccccc3)nc3c2cnn3C(C)C)c(C#N)c1C
• InChI: InChI=1S/C25H23N5O3S/c1-5-33-25(32)21-15(4)18(12-26)24(34-21)29-23(31)17-11-20(16-9-7-6-8-10-16)28-22-19(17)13-27-30(22)14(2)3/h6-11,13-14H,5H2,1-4H3,(H,29,31)
• InChIKey: ORAVRFASAMNNFU-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 109.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.56
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyano-3-methyl-5-[(6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)amino]thiophene-2-carboxylate?

The IUPAC name of ethyl 4-cyano-3-methyl-5-[(6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)amino]thiophene-2-carboxylate (CID 55360099) is ethyl 4-cyano-3-methyl-5-[(6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)amino]thiophene-2-carboxylate.

What is the SMILES notation for ethyl 4-cyano-3-methyl-5-[(6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)amino]thiophene-2-carboxylate?

The canonical SMILES for ethyl 4-cyano-3-methyl-5-[(6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)amino]thiophene-2-carboxylate is CCOC(=O)c1sc(NC(=O)c2cc(-c3ccccc3)nc3c2cnn3C(C)C)c(C#N)c1C.

What is the InChIKey of ethyl 4-cyano-3-methyl-5-[(6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)amino]thiophene-2-carboxylate?

The InChIKey is ORAVRFASAMNNFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O3S/c1-5-33-25(32)21-15(4)18(12-26)24(34-21)29-23(31)17-11-20(16-9-7-6-8-10-16)28-22-19(17)13-27-30(22)14(2)3/h6-11,13-14H,5H2,1-4H3,(H,29,31).

What are the key properties of ethyl 4-cyano-3-methyl-5-[(6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)amino]thiophene-2-carboxylate?

ethyl 4-cyano-3-methyl-5-[(6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)amino]thiophene-2-carboxylate has a molecular weight of 473.56 g/mol, XLogP of 5.35, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-cyano-3-methyl-5-[(6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)amino]thiophene-2-carboxylate is sourced from PubChem (CID 55360099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).