N-(1,1-dioxothiolan-3-yl)-2-[3-(2-fluoro-4-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide

C17H18FN3O5S — CID 51043224

IUPACN-(1,1-dioxothiolan-3-yl)-2-[3-(2-fluoro-4-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide
SMILESCOc1ccc(-c2ccc(=O)n(CC(=O)NC3CCS(=O)(=O)C3)n2)c(F)c1
InChIInChI=1S/C17H18FN3O5S/c1-26-12-2-3-13(14(18)8-12)15-4-5-17(23)21(20-15)9-16(22)19-11-6-7-27(24,25)10-11/h2-5,8,11H,6-7,9-10H2,1H3,(H,19,22)
InChIKeyRTMIYEBLSHITCJ-UHFFFAOYSA-N
MW395.41 g/mol
LogP0.36
Rot. Bonds5

About N-(1,1-dioxothiolan-3-yl)-2-[3-(2-fluoro-4-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide

N-(1,1-dioxothiolan-3-yl)-2-[3-(2-fluoro-4-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide (PubChem CID 51043224) has the molecular formula C17H18FN3O5S and a molecular weight of 395.41 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-2-[3-(2-fluoro-4-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-2-[3-(2-fluoro-4-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide
PubChem CID51043224
Molecular FormulaC17H18FN3O5S
Molecular Weight395.41 g/mol
Exact Mass395.10
IUPAC NameN-(1,1-dioxothiolan-3-yl)-2-[3-(2-fluoro-4-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide
SMILESCOc1ccc(-c2ccc(=O)n(CC(=O)NC3CCS(=O)(=O)C3)n2)c(F)c1
InChIInChI=1S/C17H18FN3O5S/c1-26-12-2-3-13(14(18)8-12)15-4-5-17(23)21(20-15)9-16(22)19-11-6-7-27(24,25)10-11/h2-5,8,11H,6-7,9-10H2,1H3,(H,19,22)
InChIKeyRTMIYEBLSHITCJ-UHFFFAOYSA-N
XLogP0.36
TPSA107.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(1,1-dioxothiolan-3-yl)-2-[3-(2-fluoro-4-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-[3-(2-fluoro-4-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-[3-(2-fluoro-4-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide (CID 51043224) is N-(1,1-dioxothiolan-3-yl)-2-[3-(2-fluoro-4-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-2-[3-(2-fluoro-4-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-2-[3-(2-fluoro-4-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide is COc1ccc(-c2ccc(=O)n(CC(=O)NC3CCS(=O)(=O)C3)n2)c(F)c1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-2-[3-(2-fluoro-4-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide?
The InChIKey is RTMIYEBLSHITCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O5S/c1-26-12-2-3-13(14(18)8-12)15-4-5-17(23)21(20-15)9-16(22)19-11-6-7-27(24,25)10-11/h2-5,8,11H,6-7,9-10H2,1H3,(H,19,22).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-2-[3-(2-fluoro-4-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide?
N-(1,1-dioxothiolan-3-yl)-2-[3-(2-fluoro-4-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide has a molecular weight of 395.41 g/mol, XLogP of 0.36, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-2-[3-(2-fluoro-4-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide is sourced from PubChem (CID 51043224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).