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

C22H16N6O3S2 — CID 23970225

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

3,6-diamino-5-cyano-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-(furan-2-yl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 23970225) has the molecular formula C22H16N6O3S2 and a molecular weight of 476.54 g/mol. Its IUPAC name is 3,6-diamino-5-cyano-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-(furan-2-yl)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-(furan-2-yl)thieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 23970225
• Molecular Formula: C22H16N6O3S2
• Molecular Weight: 476.54 g/mol
• Exact Mass: 476.07
• IUPAC Name: 3,6-diamino-5-cyano-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-(furan-2-yl)thieno[2,3-b]pyridine-2-carboxamide
• SMILES: CCOc1ccc2nc(NC(=O)c3sc4nc(N)c(C#N)c(-c5ccco5)c4c3N)sc2c1
• InChI: InChI=1S/C22H16N6O3S2/c1-2-30-10-5-6-12-14(8-10)32-22(26-12)28-20(29)18-17(24)16-15(13-4-3-7-31-13)11(9-23)19(25)27-21(16)33-18/h3-8H,2,24H2,1H3,(H2,25,27)(H,26,28,29)
• InChIKey: ZXTIEIZSOPVBAP-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 153.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.54
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3,6-diamino-5-cyano-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-(furan-2-yl)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-(furan-2-yl)thieno[2,3-b]pyridine-2-carboxamide (CID 23970225) is 3,6-diamino-5-cyano-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-(furan-2-yl)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-(furan-2-yl)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-(furan-2-yl)thieno[2,3-b]pyridine-2-carboxamide is CCOc1ccc2nc(NC(=O)c3sc4nc(N)c(C#N)c(-c5ccco5)c4c3N)sc2c1.

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

The InChIKey is ZXTIEIZSOPVBAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N6O3S2/c1-2-30-10-5-6-12-14(8-10)32-22(26-12)28-20(29)18-17(24)16-15(13-4-3-7-31-13)11(9-23)19(25)27-21(16)33-18/h3-8H,2,24H2,1H3,(H2,25,27)(H,26,28,29).

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

3,6-diamino-5-cyano-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-(furan-2-yl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 476.54 g/mol, XLogP of 4.85, 5 rotatable bonds, 3 hydrogen bond donors, and 10 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-(furan-2-yl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 23970225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).