ethyl 2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate

C21H24FN3O2S2 — CID 43968613

About ethyl 2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate

ethyl 2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate (PubChem CID 43968613) has the molecular formula C21H24FN3O2S2 and a molecular weight of 433.57 g/mol. Its IUPAC name is ethyl 2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
• PubChem CID: 43968613
• Molecular Formula: C21H24FN3O2S2
• Molecular Weight: 433.57 g/mol
• Exact Mass: 433.13
• IUPAC Name: ethyl 2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
• SMILES: CCOC(=O)c1c(Nc2nc3ccc(F)cc3s2)sc2c1CC(C)(C)NC2(C)C
• InChI: InChI=1S/C21H24FN3O2S2/c1-6-27-18(26)15-12-10-20(2,3)25-21(4,5)16(12)29-17(15)24-19-23-13-8-7-11(22)9-14(13)28-19/h7-9,25H,6,10H2,1-5H3,(H,23,24)
• InChIKey: ALIPAGFBHWTTGD-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 63.25 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	433.57
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate?

The IUPAC name of ethyl 2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate (CID 43968613) is ethyl 2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate.

What is the SMILES notation for ethyl 2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate?

The canonical SMILES for ethyl 2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate is CCOC(=O)c1c(Nc2nc3ccc(F)cc3s2)sc2c1CC(C)(C)NC2(C)C.

What is the InChIKey of ethyl 2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate?

The InChIKey is ALIPAGFBHWTTGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O2S2/c1-6-27-18(26)15-12-10-20(2,3)25-21(4,5)16(12)29-17(15)24-19-23-13-8-7-11(22)9-14(13)28-19/h7-9,25H,6,10H2,1-5H3,(H,23,24).

What are the key properties of ethyl 2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate?

ethyl 2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 433.57 g/mol, XLogP of 5.58, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 43968613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).