N-[2-[2-[5-fluoro-2-[4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[2,3-d]pyridazin-7-yl]phenoxy]ethoxy]ethyl]-2-phenylacetamide

C33H31FN4O3S — CID 176700914

About N-[2-[2-[5-fluoro-2-[4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[2,3-d]pyridazin-7-yl]phenoxy]ethoxy]ethyl]-2-phenylacetamide

N-[2-[2-[5-fluoro-2-[4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[2,3-d]pyridazin-7-yl]phenoxy]ethoxy]ethyl]-2-phenylacetamide (PubChem CID 176700914) has the molecular formula C33H31FN4O3S and a molecular weight of 582.70 g/mol. Its IUPAC name is N-[2-[2-[5-fluoro-2-[4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[2,3-d]pyridazin-7-yl]phenoxy]ethoxy]ethyl]-2-phenylacetamide.

Molecular Properties

• Compound Name: N-[2-[2-[5-fluoro-2-[4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[2,3-d]pyridazin-7-yl]phenoxy]ethoxy]ethyl]-2-phenylacetamide
• PubChem CID: 176700914
• Molecular Formula: C33H31FN4O3S
• Molecular Weight: 582.70 g/mol
• Exact Mass: 582.21
• IUPAC Name: N-[2-[2-[5-fluoro-2-[4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[2,3-d]pyridazin-7-yl]phenoxy]ethoxy]ethyl]-2-phenylacetamide
• SMILES: O=C(Cc1ccccc1)NCCOCCOc1cc(F)ccc1-c1nnc(-c2ccc3c(c2)CCNC3)c2ccsc12
• InChI: InChI=1S/C33H31FN4O3S/c34-26-8-9-27(29(20-26)41-16-15-40-14-13-36-30(39)18-22-4-2-1-3-5-22)32-33-28(11-17-42-33)31(37-38-32)24-6-7-25-21-35-12-10-23(25)19-24/h1-9,11,17,19-20,35H,10,12-16,18,21H2,(H,36,39)
• InChIKey: CMLSHDQGBWBXEP-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 85.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.70
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[5-fluoro-2-[4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[2,3-d]pyridazin-7-yl]phenoxy]ethoxy]ethyl]-2-phenylacetamide?

The IUPAC name of N-[2-[2-[5-fluoro-2-[4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[2,3-d]pyridazin-7-yl]phenoxy]ethoxy]ethyl]-2-phenylacetamide (CID 176700914) is N-[2-[2-[5-fluoro-2-[4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[2,3-d]pyridazin-7-yl]phenoxy]ethoxy]ethyl]-2-phenylacetamide.

What is the SMILES notation for N-[2-[2-[5-fluoro-2-[4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[2,3-d]pyridazin-7-yl]phenoxy]ethoxy]ethyl]-2-phenylacetamide?

The canonical SMILES for N-[2-[2-[5-fluoro-2-[4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[2,3-d]pyridazin-7-yl]phenoxy]ethoxy]ethyl]-2-phenylacetamide is O=C(Cc1ccccc1)NCCOCCOc1cc(F)ccc1-c1nnc(-c2ccc3c(c2)CCNC3)c2ccsc12.

What is the InChIKey of N-[2-[2-[5-fluoro-2-[4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[2,3-d]pyridazin-7-yl]phenoxy]ethoxy]ethyl]-2-phenylacetamide?

The InChIKey is CMLSHDQGBWBXEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31FN4O3S/c34-26-8-9-27(29(20-26)41-16-15-40-14-13-36-30(39)18-22-4-2-1-3-5-22)32-33-28(11-17-42-33)31(37-38-32)24-6-7-25-21-35-12-10-23(25)19-24/h1-9,11,17,19-20,35H,10,12-16,18,21H2,(H,36,39).

What are the key properties of N-[2-[2-[5-fluoro-2-[4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[2,3-d]pyridazin-7-yl]phenoxy]ethoxy]ethyl]-2-phenylacetamide?

N-[2-[2-[5-fluoro-2-[4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[2,3-d]pyridazin-7-yl]phenoxy]ethoxy]ethyl]-2-phenylacetamide has a molecular weight of 582.70 g/mol, XLogP of 5.56, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[5-fluoro-2-[4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[2,3-d]pyridazin-7-yl]phenoxy]ethoxy]ethyl]-2-phenylacetamide is sourced from PubChem (CID 176700914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).