3-amino-N-(6-ethoxy-1,3-benzothiazol-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide

C21H20N4O2S2 — CID 1230786

About 3-amino-N-(6-ethoxy-1,3-benzothiazol-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide

3-amino-N-(6-ethoxy-1,3-benzothiazol-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide (PubChem CID 1230786) has the molecular formula C21H20N4O2S2 and a molecular weight of 424.55 g/mol. Its IUPAC name is 3-amino-N-(6-ethoxy-1,3-benzothiazol-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide.

Molecular Properties

• Compound Name: 3-amino-N-(6-ethoxy-1,3-benzothiazol-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
• PubChem CID: 1230786
• Molecular Formula: C21H20N4O2S2
• Molecular Weight: 424.55 g/mol
• Exact Mass: 424.10
• IUPAC Name: 3-amino-N-(6-ethoxy-1,3-benzothiazol-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
• SMILES: CCOc1ccc2nc(NC(=O)c3sc4nc5c(cc4c3N)CCCC5)sc2c1
• InChI: InChI=1S/C21H20N4O2S2/c1-2-27-12-7-8-15-16(10-12)28-21(24-15)25-19(26)18-17(22)13-9-11-5-3-4-6-14(11)23-20(13)29-18/h7-10H,2-6,22H2,1H3,(H,24,25,26)
• InChIKey: XOLGFNQWJFMEEV-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 90.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.55
LogP ≤ 5	5.02
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)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide?

The IUPAC name of 3-amino-N-(6-ethoxy-1,3-benzothiazol-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide (CID 1230786) is 3-amino-N-(6-ethoxy-1,3-benzothiazol-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide.

What is the SMILES notation for 3-amino-N-(6-ethoxy-1,3-benzothiazol-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide?

The canonical SMILES for 3-amino-N-(6-ethoxy-1,3-benzothiazol-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide is CCOc1ccc2nc(NC(=O)c3sc4nc5c(cc4c3N)CCCC5)sc2c1.

What is the InChIKey of 3-amino-N-(6-ethoxy-1,3-benzothiazol-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide?

The InChIKey is XOLGFNQWJFMEEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2S2/c1-2-27-12-7-8-15-16(10-12)28-21(24-15)25-19(26)18-17(22)13-9-11-5-3-4-6-14(11)23-20(13)29-18/h7-10H,2-6,22H2,1H3,(H,24,25,26).

What are the key properties of 3-amino-N-(6-ethoxy-1,3-benzothiazol-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide?

3-amino-N-(6-ethoxy-1,3-benzothiazol-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide has a molecular weight of 424.55 g/mol, XLogP of 5.02, 4 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)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide is sourced from PubChem (CID 1230786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).