1-[6-[(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)amino]-4-[(3-fluorophenyl)methylamino]pyridazin-3-yl]ethanone

C21H19FN4O3S — CID 129266316

IUPAC1-[6-[(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)amino]-4-[(3-fluorophenyl)methylamino]pyridazin-3-yl]ethanone
SMILESCC(=O)c1nnc(Nc2ccc3c(c2)CS(=O)(=O)C3)cc1NCc1cccc(F)c1
InChIInChI=1S/C21H19FN4O3S/c1-13(27)21-19(23-10-14-3-2-4-17(22)7-14)9-20(25-26-21)24-18-6-5-15-11-30(28,29)12-16(15)8-18/h2-9H,10-12H2,1H3,(H2,23,24,25)
InChIKeyJWBQOLXJDJTGRO-UHFFFAOYSA-N
MW426.47 g/mol
LogP3.60
Rot. Bonds6

About 1-[6-[(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)amino]-4-[(3-fluorophenyl)methylamino]pyridazin-3-yl]ethanone

1-[6-[(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)amino]-4-[(3-fluorophenyl)methylamino]pyridazin-3-yl]ethanone (PubChem CID 129266316) has the molecular formula C21H19FN4O3S and a molecular weight of 426.47 g/mol. Its IUPAC name is 1-[6-[(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)amino]-4-[(3-fluorophenyl)methylamino]pyridazin-3-yl]ethanone.

Molecular Properties

Compound Name1-[6-[(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)amino]-4-[(3-fluorophenyl)methylamino]pyridazin-3-yl]ethanone
PubChem CID129266316
Molecular FormulaC21H19FN4O3S
Molecular Weight426.47 g/mol
Exact Mass426.12
IUPAC Name1-[6-[(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)amino]-4-[(3-fluorophenyl)methylamino]pyridazin-3-yl]ethanone
SMILESCC(=O)c1nnc(Nc2ccc3c(c2)CS(=O)(=O)C3)cc1NCc1cccc(F)c1
InChIInChI=1S/C21H19FN4O3S/c1-13(27)21-19(23-10-14-3-2-4-17(22)7-14)9-20(25-26-21)24-18-6-5-15-11-30(28,29)12-16(15)8-18/h2-9H,10-12H2,1H3,(H2,23,24,25)
InChIKeyJWBQOLXJDJTGRO-UHFFFAOYSA-N
XLogP3.60
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)amino]-4-[(3-fluorophenyl)methylamino]pyridazin-3-yl]ethanone?
The IUPAC name of 1-[6-[(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)amino]-4-[(3-fluorophenyl)methylamino]pyridazin-3-yl]ethanone (CID 129266316) is 1-[6-[(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)amino]-4-[(3-fluorophenyl)methylamino]pyridazin-3-yl]ethanone.
What is the SMILES notation for 1-[6-[(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)amino]-4-[(3-fluorophenyl)methylamino]pyridazin-3-yl]ethanone?
The canonical SMILES for 1-[6-[(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)amino]-4-[(3-fluorophenyl)methylamino]pyridazin-3-yl]ethanone is CC(=O)c1nnc(Nc2ccc3c(c2)CS(=O)(=O)C3)cc1NCc1cccc(F)c1.
What is the InChIKey of 1-[6-[(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)amino]-4-[(3-fluorophenyl)methylamino]pyridazin-3-yl]ethanone?
The InChIKey is JWBQOLXJDJTGRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O3S/c1-13(27)21-19(23-10-14-3-2-4-17(22)7-14)9-20(25-26-21)24-18-6-5-15-11-30(28,29)12-16(15)8-18/h2-9H,10-12H2,1H3,(H2,23,24,25).
What are the key properties of 1-[6-[(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)amino]-4-[(3-fluorophenyl)methylamino]pyridazin-3-yl]ethanone?
1-[6-[(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)amino]-4-[(3-fluorophenyl)methylamino]pyridazin-3-yl]ethanone has a molecular weight of 426.47 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)amino]-4-[(3-fluorophenyl)methylamino]pyridazin-3-yl]ethanone is sourced from PubChem (CID 129266316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).