5-amino-3-[4-(3-fluoro-2-hydroxypropoxy)phenyl]-4-oxo-N-propan-2-ylthieno[3,4-d]pyridazine-1-carboxamide

C19H21FN4O4S — CID 73350923

About 5-amino-3-[4-(3-fluoro-2-hydroxypropoxy)phenyl]-4-oxo-N-propan-2-ylthieno[3,4-d]pyridazine-1-carboxamide

5-amino-3-[4-(3-fluoro-2-hydroxypropoxy)phenyl]-4-oxo-N-propan-2-ylthieno[3,4-d]pyridazine-1-carboxamide (PubChem CID 73350923) has the molecular formula C19H21FN4O4S and a molecular weight of 420.47 g/mol. Its IUPAC name is 5-amino-3-[4-(3-fluoro-2-hydroxypropoxy)phenyl]-4-oxo-N-propan-2-ylthieno[3,4-d]pyridazine-1-carboxamide.

Molecular Properties

• Compound Name: 5-amino-3-[4-(3-fluoro-2-hydroxypropoxy)phenyl]-4-oxo-N-propan-2-ylthieno[3,4-d]pyridazine-1-carboxamide
• PubChem CID: 73350923
• Molecular Formula: C19H21FN4O4S
• Molecular Weight: 420.47 g/mol
• Exact Mass: 420.13
• IUPAC Name: 5-amino-3-[4-(3-fluoro-2-hydroxypropoxy)phenyl]-4-oxo-N-propan-2-ylthieno[3,4-d]pyridazine-1-carboxamide
• SMILES: CC(C)NC(=O)c1nn(-c2ccc(OCC(O)CF)cc2)c(=O)c2c(N)scc12
• InChI: InChI=1S/C19H21FN4O4S/c1-10(2)22-18(26)16-14-9-29-17(21)15(14)19(27)24(23-16)11-3-5-13(6-4-11)28-8-12(25)7-20/h3-6,9-10,12,25H,7-8,21H2,1-2H3,(H,22,26)
• InChIKey: HFKRXODLZOLBDV-UHFFFAOYSA-N
• XLogP: 1.88
• TPSA: 119.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.47
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[4-(3-fluoro-2-hydroxypropoxy)phenyl]-4-oxo-N-propan-2-ylthieno[3,4-d]pyridazine-1-carboxamide?

The IUPAC name of 5-amino-3-[4-(3-fluoro-2-hydroxypropoxy)phenyl]-4-oxo-N-propan-2-ylthieno[3,4-d]pyridazine-1-carboxamide (CID 73350923) is 5-amino-3-[4-(3-fluoro-2-hydroxypropoxy)phenyl]-4-oxo-N-propan-2-ylthieno[3,4-d]pyridazine-1-carboxamide.

What is the SMILES notation for 5-amino-3-[4-(3-fluoro-2-hydroxypropoxy)phenyl]-4-oxo-N-propan-2-ylthieno[3,4-d]pyridazine-1-carboxamide?

The canonical SMILES for 5-amino-3-[4-(3-fluoro-2-hydroxypropoxy)phenyl]-4-oxo-N-propan-2-ylthieno[3,4-d]pyridazine-1-carboxamide is CC(C)NC(=O)c1nn(-c2ccc(OCC(O)CF)cc2)c(=O)c2c(N)scc12.

What is the InChIKey of 5-amino-3-[4-(3-fluoro-2-hydroxypropoxy)phenyl]-4-oxo-N-propan-2-ylthieno[3,4-d]pyridazine-1-carboxamide?

The InChIKey is HFKRXODLZOLBDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN4O4S/c1-10(2)22-18(26)16-14-9-29-17(21)15(14)19(27)24(23-16)11-3-5-13(6-4-11)28-8-12(25)7-20/h3-6,9-10,12,25H,7-8,21H2,1-2H3,(H,22,26).

What are the key properties of 5-amino-3-[4-(3-fluoro-2-hydroxypropoxy)phenyl]-4-oxo-N-propan-2-ylthieno[3,4-d]pyridazine-1-carboxamide?

5-amino-3-[4-(3-fluoro-2-hydroxypropoxy)phenyl]-4-oxo-N-propan-2-ylthieno[3,4-d]pyridazine-1-carboxamide has a molecular weight of 420.47 g/mol, XLogP of 1.88, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-3-[4-(3-fluoro-2-hydroxypropoxy)phenyl]-4-oxo-N-propan-2-ylthieno[3,4-d]pyridazine-1-carboxamide is sourced from PubChem (CID 73350923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).