3-amino-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)-6-phenylthieno[2,3-b]pyridine-2-carboxamide

C30H24N4O2S2 — CID 23801341

About 3-amino-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)-6-phenylthieno[2,3-b]pyridine-2-carboxamide

3-amino-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)-6-phenylthieno[2,3-b]pyridine-2-carboxamide (PubChem CID 23801341) has the molecular formula C30H24N4O2S2 and a molecular weight of 536.68 g/mol. Its IUPAC name is 3-amino-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)-6-phenylthieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-amino-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)-6-phenylthieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 23801341
• Molecular Formula: C30H24N4O2S2
• Molecular Weight: 536.68 g/mol
• Exact Mass: 536.13
• IUPAC Name: 3-amino-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)-6-phenylthieno[2,3-b]pyridine-2-carboxamide
• SMILES: CCOc1ccc2nc(NC(=O)c3sc4nc(-c5ccccc5)cc(-c5ccc(C)cc5)c4c3N)sc2c1
• InChI: InChI=1S/C30H24N4O2S2/c1-3-36-20-13-14-22-24(15-20)37-30(33-22)34-28(35)27-26(31)25-21(18-11-9-17(2)10-12-18)16-23(32-29(25)38-27)19-7-5-4-6-8-19/h4-16H,3,31H2,1-2H3,(H,33,34,35)
• InChIKey: FNSMRMHZLQGUPL-UHFFFAOYSA-N
• XLogP: 7.78
• TPSA: 90.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.68
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)-6-phenylthieno[2,3-b]pyridine-2-carboxamide?

The IUPAC name of 3-amino-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)-6-phenylthieno[2,3-b]pyridine-2-carboxamide (CID 23801341) is 3-amino-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)-6-phenylthieno[2,3-b]pyridine-2-carboxamide.

What is the SMILES notation for 3-amino-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)-6-phenylthieno[2,3-b]pyridine-2-carboxamide?

The canonical SMILES for 3-amino-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)-6-phenylthieno[2,3-b]pyridine-2-carboxamide is CCOc1ccc2nc(NC(=O)c3sc4nc(-c5ccccc5)cc(-c5ccc(C)cc5)c4c3N)sc2c1.

What is the InChIKey of 3-amino-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)-6-phenylthieno[2,3-b]pyridine-2-carboxamide?

The InChIKey is FNSMRMHZLQGUPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N4O2S2/c1-3-36-20-13-14-22-24(15-20)37-30(33-22)34-28(35)27-26(31)25-21(18-11-9-17(2)10-12-18)16-23(32-29(25)38-27)19-7-5-4-6-8-19/h4-16H,3,31H2,1-2H3,(H,33,34,35).

What are the key properties of 3-amino-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)-6-phenylthieno[2,3-b]pyridine-2-carboxamide?

3-amino-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)-6-phenylthieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 536.68 g/mol, XLogP of 7.78, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)-6-phenylthieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 23801341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).