3,6-diamino-5-cyano-4-(4-ethylphenyl)-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)thieno[2,3-b]pyridine-2-carboxamide

C25H19N7OS2 — CID 23998046

About 3,6-diamino-5-cyano-4-(4-ethylphenyl)-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)thieno[2,3-b]pyridine-2-carboxamide

3,6-diamino-5-cyano-4-(4-ethylphenyl)-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 23998046) has the molecular formula C25H19N7OS2 and a molecular weight of 497.61 g/mol. Its IUPAC name is 3,6-diamino-5-cyano-4-(4-ethylphenyl)-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3,6-diamino-5-cyano-4-(4-ethylphenyl)-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)thieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 23998046
• Molecular Formula: C25H19N7OS2
• Molecular Weight: 497.61 g/mol
• Exact Mass: 497.11
• IUPAC Name: 3,6-diamino-5-cyano-4-(4-ethylphenyl)-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)thieno[2,3-b]pyridine-2-carboxamide
• SMILES: CCc1ccc(-c2c(C#N)c(N)nc3sc(C(=O)Nc4nc(-c5ccccn5)cs4)c(N)c23)cc1
• InChI: InChI=1S/C25H19N7OS2/c1-2-13-6-8-14(9-7-13)18-15(11-26)22(28)31-24-19(18)20(27)21(35-24)23(33)32-25-30-17(12-34-25)16-5-3-4-10-29-16/h3-10,12H,2,27H2,1H3,(H2,28,31)(H,30,32,33)
• InChIKey: IWADMPPHQJVRBC-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 143.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.61
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3,6-diamino-5-cyano-4-(4-ethylphenyl)-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)thieno[2,3-b]pyridine-2-carboxamide?

The IUPAC name of 3,6-diamino-5-cyano-4-(4-ethylphenyl)-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)thieno[2,3-b]pyridine-2-carboxamide (CID 23998046) is 3,6-diamino-5-cyano-4-(4-ethylphenyl)-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)thieno[2,3-b]pyridine-2-carboxamide.

What is the SMILES notation for 3,6-diamino-5-cyano-4-(4-ethylphenyl)-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)thieno[2,3-b]pyridine-2-carboxamide?

The canonical SMILES for 3,6-diamino-5-cyano-4-(4-ethylphenyl)-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)thieno[2,3-b]pyridine-2-carboxamide is CCc1ccc(-c2c(C#N)c(N)nc3sc(C(=O)Nc4nc(-c5ccccn5)cs4)c(N)c23)cc1.

What is the InChIKey of 3,6-diamino-5-cyano-4-(4-ethylphenyl)-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)thieno[2,3-b]pyridine-2-carboxamide?

The InChIKey is IWADMPPHQJVRBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N7OS2/c1-2-13-6-8-14(9-7-13)18-15(11-26)22(28)31-24-19(18)20(27)21(35-24)23(33)32-25-30-17(12-34-25)16-5-3-4-10-29-16/h3-10,12H,2,27H2,1H3,(H2,28,31)(H,30,32,33).

What are the key properties of 3,6-diamino-5-cyano-4-(4-ethylphenyl)-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)thieno[2,3-b]pyridine-2-carboxamide?

3,6-diamino-5-cyano-4-(4-ethylphenyl)-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 497.61 g/mol, XLogP of 5.33, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3,6-diamino-5-cyano-4-(4-ethylphenyl)-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 23998046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).