3-[2-ethyl-5-fluoro-3-[1-methyl-5-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-6,7,8,9-tetrahydro-[1]benzothiolo[2,3-d]pyridazin-4-one

C36H38FN7O3S — CID 58043938

About 3-[2-ethyl-5-fluoro-3-[1-methyl-5-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-6,7,8,9-tetrahydro-[1]benzothiolo[2,3-d]pyridazin-4-one

3-[2-ethyl-5-fluoro-3-[1-methyl-5-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-6,7,8,9-tetrahydro-[1]benzothiolo[2,3-d]pyridazin-4-one (PubChem CID 58043938) has the molecular formula C36H38FN7O3S and a molecular weight of 667.81 g/mol. Its IUPAC name is 3-[2-ethyl-5-fluoro-3-[1-methyl-5-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-6,7,8,9-tetrahydro-[1]benzothiolo[2,3-d]pyridazin-4-one.

Molecular Properties

• Compound Name: 3-[2-ethyl-5-fluoro-3-[1-methyl-5-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-6,7,8,9-tetrahydro-[1]benzothiolo[2,3-d]pyridazin-4-one
• PubChem CID: 58043938
• Molecular Formula: C36H38FN7O3S
• Molecular Weight: 667.81 g/mol
• Exact Mass: 667.27
• IUPAC Name: 3-[2-ethyl-5-fluoro-3-[1-methyl-5-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-6,7,8,9-tetrahydro-[1]benzothiolo[2,3-d]pyridazin-4-one
• SMILES: CCc1c(-c2cc(Nc3ccc(N4CCN(C5COC5)CC4)cn3)c(=O)n(C)c2)cc(F)cc1-n1ncc2c3c(sc2c1=O)CCCC3
• InChI: InChI=1S/C36H38FN7O3S/c1-3-26-28(15-23(37)16-31(26)44-36(46)34-29(18-39-44)27-6-4-5-7-32(27)48-34)22-14-30(35(45)41(2)19-22)40-33-9-8-24(17-38-33)42-10-12-43(13-11-42)25-20-47-21-25/h8-9,14-19,25H,3-7,10-13,20-21H2,1-2H3,(H,38,40)
• InChIKey: SYITXOJOHQAHLX-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 97.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	667.81
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-[2-ethyl-5-fluoro-3-[1-methyl-5-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-6,7,8,9-tetrahydro-[1]benzothiolo[2,3-d]pyridazin-4-one?

The IUPAC name of 3-[2-ethyl-5-fluoro-3-[1-methyl-5-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-6,7,8,9-tetrahydro-[1]benzothiolo[2,3-d]pyridazin-4-one (CID 58043938) is 3-[2-ethyl-5-fluoro-3-[1-methyl-5-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-6,7,8,9-tetrahydro-[1]benzothiolo[2,3-d]pyridazin-4-one.

What is the SMILES notation for 3-[2-ethyl-5-fluoro-3-[1-methyl-5-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-6,7,8,9-tetrahydro-[1]benzothiolo[2,3-d]pyridazin-4-one?

The canonical SMILES for 3-[2-ethyl-5-fluoro-3-[1-methyl-5-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-6,7,8,9-tetrahydro-[1]benzothiolo[2,3-d]pyridazin-4-one is CCc1c(-c2cc(Nc3ccc(N4CCN(C5COC5)CC4)cn3)c(=O)n(C)c2)cc(F)cc1-n1ncc2c3c(sc2c1=O)CCCC3.

What is the InChIKey of 3-[2-ethyl-5-fluoro-3-[1-methyl-5-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-6,7,8,9-tetrahydro-[1]benzothiolo[2,3-d]pyridazin-4-one?

The InChIKey is SYITXOJOHQAHLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38FN7O3S/c1-3-26-28(15-23(37)16-31(26)44-36(46)34-29(18-39-44)27-6-4-5-7-32(27)48-34)22-14-30(35(45)41(2)19-22)40-33-9-8-24(17-38-33)42-10-12-43(13-11-42)25-20-47-21-25/h8-9,14-19,25H,3-7,10-13,20-21H2,1-2H3,(H,38,40).

What are the key properties of 3-[2-ethyl-5-fluoro-3-[1-methyl-5-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-6,7,8,9-tetrahydro-[1]benzothiolo[2,3-d]pyridazin-4-one?

3-[2-ethyl-5-fluoro-3-[1-methyl-5-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-6,7,8,9-tetrahydro-[1]benzothiolo[2,3-d]pyridazin-4-one has a molecular weight of 667.81 g/mol, XLogP of 5.05, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-ethyl-5-fluoro-3-[1-methyl-5-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-6,7,8,9-tetrahydro-[1]benzothiolo[2,3-d]pyridazin-4-one is sourced from PubChem (CID 58043938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).