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

C25H20N6OS2 — CID 23970218

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

3,6-diamino-5-cyano-4-(4-ethylphenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 23970218) has the molecular formula C25H20N6OS2 and a molecular weight of 484.61 g/mol. Its IUPAC name is 3,6-diamino-5-cyano-4-(4-ethylphenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3,6-diamino-5-cyano-4-(4-ethylphenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)thieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 23970218
• Molecular Formula: C25H20N6OS2
• Molecular Weight: 484.61 g/mol
• Exact Mass: 484.11
• IUPAC Name: 3,6-diamino-5-cyano-4-(4-ethylphenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)thieno[2,3-b]pyridine-2-carboxamide
• SMILES: CCc1ccc(-c2c(C#N)c(N)nc3sc(C(=O)Nc4nc5ccc(C)cc5s4)c(N)c23)cc1
• InChI: InChI=1S/C25H20N6OS2/c1-3-13-5-7-14(8-6-13)18-15(11-26)22(28)30-24-19(18)20(27)21(34-24)23(32)31-25-29-16-9-4-12(2)10-17(16)33-25/h4-10H,3,27H2,1-2H3,(H2,28,30)(H,29,31,32)
• InChIKey: NBCKQLUQQYWVEV-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 130.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.61
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3,6-diamino-5-cyano-4-(4-ethylphenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)thieno[2,3-b]pyridine-2-carboxamide (CID 23970218) is 3,6-diamino-5-cyano-4-(4-ethylphenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)thieno[2,3-b]pyridine-2-carboxamide.

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

The canonical SMILES for 3,6-diamino-5-cyano-4-(4-ethylphenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)thieno[2,3-b]pyridine-2-carboxamide is CCc1ccc(-c2c(C#N)c(N)nc3sc(C(=O)Nc4nc5ccc(C)cc5s4)c(N)c23)cc1.

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

The InChIKey is NBCKQLUQQYWVEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N6OS2/c1-3-13-5-7-14(8-6-13)18-15(11-26)22(28)30-24-19(18)20(27)21(34-24)23(32)31-25-29-16-9-4-12(2)10-17(16)33-25/h4-10H,3,27H2,1-2H3,(H2,28,30)(H,29,31,32).

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

3,6-diamino-5-cyano-4-(4-ethylphenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 484.61 g/mol, XLogP of 5.73, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3,6-diamino-5-cyano-4-(4-ethylphenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 23970218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).