3,6-diamino-5-cyano-N-(2-methylphenyl)-4-(4-propan-2-ylphenyl)thieno[2,3-b]pyridine-2-carboxamide

C25H23N5OS — CID 1042928

About 3,6-diamino-5-cyano-N-(2-methylphenyl)-4-(4-propan-2-ylphenyl)thieno[2,3-b]pyridine-2-carboxamide

3,6-diamino-5-cyano-N-(2-methylphenyl)-4-(4-propan-2-ylphenyl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 1042928) has the molecular formula C25H23N5OS and a molecular weight of 441.56 g/mol. Its IUPAC name is 3,6-diamino-5-cyano-N-(2-methylphenyl)-4-(4-propan-2-ylphenyl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3,6-diamino-5-cyano-N-(2-methylphenyl)-4-(4-propan-2-ylphenyl)thieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 1042928
• Molecular Formula: C25H23N5OS
• Molecular Weight: 441.56 g/mol
• Exact Mass: 441.16
• IUPAC Name: 3,6-diamino-5-cyano-N-(2-methylphenyl)-4-(4-propan-2-ylphenyl)thieno[2,3-b]pyridine-2-carboxamide
• SMILES: Cc1ccccc1NC(=O)c1sc2nc(N)c(C#N)c(-c3ccc(C(C)C)cc3)c2c1N
• InChI: InChI=1S/C25H23N5OS/c1-13(2)15-8-10-16(11-9-15)19-17(12-26)23(28)30-25-20(19)21(27)22(32-25)24(31)29-18-7-5-4-6-14(18)3/h4-11,13H,27H2,1-3H3,(H2,28,30)(H,29,31)
• InChIKey: RJOPKBVOZPWSCU-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 117.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.56
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3,6-diamino-5-cyano-N-(2-methylphenyl)-4-(4-propan-2-ylphenyl)thieno[2,3-b]pyridine-2-carboxamide?

The IUPAC name of 3,6-diamino-5-cyano-N-(2-methylphenyl)-4-(4-propan-2-ylphenyl)thieno[2,3-b]pyridine-2-carboxamide (CID 1042928) is 3,6-diamino-5-cyano-N-(2-methylphenyl)-4-(4-propan-2-ylphenyl)thieno[2,3-b]pyridine-2-carboxamide.

What is the SMILES notation for 3,6-diamino-5-cyano-N-(2-methylphenyl)-4-(4-propan-2-ylphenyl)thieno[2,3-b]pyridine-2-carboxamide?

The canonical SMILES for 3,6-diamino-5-cyano-N-(2-methylphenyl)-4-(4-propan-2-ylphenyl)thieno[2,3-b]pyridine-2-carboxamide is Cc1ccccc1NC(=O)c1sc2nc(N)c(C#N)c(-c3ccc(C(C)C)cc3)c2c1N.

What is the InChIKey of 3,6-diamino-5-cyano-N-(2-methylphenyl)-4-(4-propan-2-ylphenyl)thieno[2,3-b]pyridine-2-carboxamide?

The InChIKey is RJOPKBVOZPWSCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5OS/c1-13(2)15-8-10-16(11-9-15)19-17(12-26)23(28)30-25-20(19)21(27)22(32-25)24(31)29-18-7-5-4-6-14(18)3/h4-11,13H,27H2,1-3H3,(H2,28,30)(H,29,31).

What are the key properties of 3,6-diamino-5-cyano-N-(2-methylphenyl)-4-(4-propan-2-ylphenyl)thieno[2,3-b]pyridine-2-carboxamide?

3,6-diamino-5-cyano-N-(2-methylphenyl)-4-(4-propan-2-ylphenyl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 441.56 g/mol, XLogP of 5.68, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3,6-diamino-5-cyano-N-(2-methylphenyl)-4-(4-propan-2-ylphenyl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 1042928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).