2-[4-[1-(dimethylamino)propan-2-yloxy]phenyl]-9-fluoro-5H-thiochromeno[4,3-c]pyridazin-3-one

C22H22FN3O2S — CID 19824961

IUPAC2-[4-[1-(dimethylamino)propan-2-yloxy]phenyl]-9-fluoro-5H-thiochromeno[4,3-c]pyridazin-3-one
SMILESCC(CN(C)C)Oc1ccc(-n2nc3c(cc2=O)CSc2ccc(F)cc2-3)cc1
InChIInChI=1S/C22H22FN3O2S/c1-14(12-25(2)3)28-18-7-5-17(6-8-18)26-21(27)10-15-13-29-20-9-4-16(23)11-19(20)22(15)24-26/h4-11,14H,12-13H2,1-3H3
InChIKeyOASKUMBURSKDAO-UHFFFAOYSA-N
MW411.50 g/mol
LogP3.97
Rot. Bonds5

About 2-[4-[1-(dimethylamino)propan-2-yloxy]phenyl]-9-fluoro-5H-thiochromeno[4,3-c]pyridazin-3-one

2-[4-[1-(dimethylamino)propan-2-yloxy]phenyl]-9-fluoro-5H-thiochromeno[4,3-c]pyridazin-3-one (PubChem CID 19824961) has the molecular formula C22H22FN3O2S and a molecular weight of 411.50 g/mol. Its IUPAC name is 2-[4-[1-(dimethylamino)propan-2-yloxy]phenyl]-9-fluoro-5H-thiochromeno[4,3-c]pyridazin-3-one.

Molecular Properties

Compound Name2-[4-[1-(dimethylamino)propan-2-yloxy]phenyl]-9-fluoro-5H-thiochromeno[4,3-c]pyridazin-3-one
PubChem CID19824961
Molecular FormulaC22H22FN3O2S
Molecular Weight411.50 g/mol
Exact Mass411.14
IUPAC Name2-[4-[1-(dimethylamino)propan-2-yloxy]phenyl]-9-fluoro-5H-thiochromeno[4,3-c]pyridazin-3-one
SMILESCC(CN(C)C)Oc1ccc(-n2nc3c(cc2=O)CSc2ccc(F)cc2-3)cc1
InChIInChI=1S/C22H22FN3O2S/c1-14(12-25(2)3)28-18-7-5-17(6-8-18)26-21(27)10-15-13-29-20-9-4-16(23)11-19(20)22(15)24-26/h4-11,14H,12-13H2,1-3H3
InChIKeyOASKUMBURSKDAO-UHFFFAOYSA-N
XLogP3.97
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(dimethylamino)propan-2-yloxy]phenyl]-9-fluoro-5H-thiochromeno[4,3-c]pyridazin-3-one?
The IUPAC name of 2-[4-[1-(dimethylamino)propan-2-yloxy]phenyl]-9-fluoro-5H-thiochromeno[4,3-c]pyridazin-3-one (CID 19824961) is 2-[4-[1-(dimethylamino)propan-2-yloxy]phenyl]-9-fluoro-5H-thiochromeno[4,3-c]pyridazin-3-one.
What is the SMILES notation for 2-[4-[1-(dimethylamino)propan-2-yloxy]phenyl]-9-fluoro-5H-thiochromeno[4,3-c]pyridazin-3-one?
The canonical SMILES for 2-[4-[1-(dimethylamino)propan-2-yloxy]phenyl]-9-fluoro-5H-thiochromeno[4,3-c]pyridazin-3-one is CC(CN(C)C)Oc1ccc(-n2nc3c(cc2=O)CSc2ccc(F)cc2-3)cc1.
What is the InChIKey of 2-[4-[1-(dimethylamino)propan-2-yloxy]phenyl]-9-fluoro-5H-thiochromeno[4,3-c]pyridazin-3-one?
The InChIKey is OASKUMBURSKDAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O2S/c1-14(12-25(2)3)28-18-7-5-17(6-8-18)26-21(27)10-15-13-29-20-9-4-16(23)11-19(20)22(15)24-26/h4-11,14H,12-13H2,1-3H3.
What are the key properties of 2-[4-[1-(dimethylamino)propan-2-yloxy]phenyl]-9-fluoro-5H-thiochromeno[4,3-c]pyridazin-3-one?
2-[4-[1-(dimethylamino)propan-2-yloxy]phenyl]-9-fluoro-5H-thiochromeno[4,3-c]pyridazin-3-one has a molecular weight of 411.50 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(dimethylamino)propan-2-yloxy]phenyl]-9-fluoro-5H-thiochromeno[4,3-c]pyridazin-3-one is sourced from PubChem (CID 19824961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).