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

C27H24N6O2S2 — CID 23858463

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

3,6-diamino-5-cyano-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-(4-propan-2-ylphenyl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 23858463) has the molecular formula C27H24N6O2S2 and a molecular weight of 528.66 g/mol. Its IUPAC name is 3,6-diamino-5-cyano-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-(4-propan-2-ylphenyl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3,6-diamino-5-cyano-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-(4-propan-2-ylphenyl)thieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 23858463
• Molecular Formula: C27H24N6O2S2
• Molecular Weight: 528.66 g/mol
• Exact Mass: 528.14
• IUPAC Name: 3,6-diamino-5-cyano-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-(4-propan-2-ylphenyl)thieno[2,3-b]pyridine-2-carboxamide
• SMILES: CCOc1ccc2nc(NC(=O)c3sc4nc(N)c(C#N)c(-c5ccc(C(C)C)cc5)c4c3N)sc2c1
• InChI: InChI=1S/C27H24N6O2S2/c1-4-35-16-9-10-18-19(11-16)36-27(31-18)33-25(34)23-22(29)21-20(15-7-5-14(6-8-15)13(2)3)17(12-28)24(30)32-26(21)37-23/h5-11,13H,4,29H2,1-3H3,(H2,30,32)(H,31,33,34)
• InChIKey: JNLHOSZWHGSGMF-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 139.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.66
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 3,6-diamino-5-cyano-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-(4-propan-2-ylphenyl)thieno[2,3-b]pyridine-2-carboxamide (CID 23858463) is 3,6-diamino-5-cyano-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-(4-propan-2-ylphenyl)thieno[2,3-b]pyridine-2-carboxamide.

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

The canonical SMILES for 3,6-diamino-5-cyano-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-(4-propan-2-ylphenyl)thieno[2,3-b]pyridine-2-carboxamide is CCOc1ccc2nc(NC(=O)c3sc4nc(N)c(C#N)c(-c5ccc(C(C)C)cc5)c4c3N)sc2c1.

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

The InChIKey is JNLHOSZWHGSGMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N6O2S2/c1-4-35-16-9-10-18-19(11-16)36-27(31-18)33-25(34)23-22(29)21-20(15-7-5-14(6-8-15)13(2)3)17(12-28)24(30)32-26(21)37-23/h5-11,13H,4,29H2,1-3H3,(H2,30,32)(H,31,33,34).

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

3,6-diamino-5-cyano-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-(4-propan-2-ylphenyl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 528.66 g/mol, XLogP of 6.38, 6 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-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-(4-propan-2-ylphenyl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 23858463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).