methyl 6-acetyl-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

C18H16FN3O3S2 — CID 43968602

About methyl 6-acetyl-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

methyl 6-acetyl-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 43968602) has the molecular formula C18H16FN3O3S2 and a molecular weight of 405.48 g/mol. Its IUPAC name is methyl 6-acetyl-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 6-acetyl-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
• PubChem CID: 43968602
• Molecular Formula: C18H16FN3O3S2
• Molecular Weight: 405.48 g/mol
• Exact Mass: 405.06
• IUPAC Name: methyl 6-acetyl-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
• SMILES: COC(=O)c1c(Nc2nc3ccc(F)cc3s2)sc2c1CCN(C(C)=O)C2
• InChI: InChI=1S/C18H16FN3O3S2/c1-9(23)22-6-5-11-14(8-22)26-16(15(11)17(24)25-2)21-18-20-12-4-3-10(19)7-13(12)27-18/h3-4,7H,5-6,8H2,1-2H3,(H,20,21)
• InChIKey: AWYRPTXHALIFNC-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 71.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.48
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 6-acetyl-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?

The IUPAC name of methyl 6-acetyl-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 43968602) is methyl 6-acetyl-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

What is the SMILES notation for methyl 6-acetyl-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?

The canonical SMILES for methyl 6-acetyl-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is COC(=O)c1c(Nc2nc3ccc(F)cc3s2)sc2c1CCN(C(C)=O)C2.

What is the InChIKey of methyl 6-acetyl-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?

The InChIKey is AWYRPTXHALIFNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O3S2/c1-9(23)22-6-5-11-14(8-22)26-16(15(11)17(24)25-2)21-18-20-12-4-3-10(19)7-13(12)27-18/h3-4,7H,5-6,8H2,1-2H3,(H,20,21).

What are the key properties of methyl 6-acetyl-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?

methyl 6-acetyl-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 405.48 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-acetyl-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 43968602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).