2-(2-ethyl-9-fluoro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-(2-fluorophenyl)acetamide

C20H15F2N3O2S — CID 50773808

IUPAC2-(2-ethyl-9-fluoro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-(2-fluorophenyl)acetamide
SMILESCCc1nc2c(sc3cccc(F)c32)c(=O)n1CC(=O)Nc1ccccc1F
InChIInChI=1S/C20H15F2N3O2S/c1-2-15-24-18-17-12(22)7-5-9-14(17)28-19(18)20(27)25(15)10-16(26)23-13-8-4-3-6-11(13)21/h3-9H,2,10H2,1H3,(H,23,26)
InChIKeyRASHOSWQNWACOL-UHFFFAOYSA-N
MW399.42 g/mol
LogP4.09
Rot. Bonds4

About 2-(2-ethyl-9-fluoro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-(2-fluorophenyl)acetamide

2-(2-ethyl-9-fluoro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-(2-fluorophenyl)acetamide (PubChem CID 50773808) has the molecular formula C20H15F2N3O2S and a molecular weight of 399.42 g/mol. Its IUPAC name is 2-(2-ethyl-9-fluoro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-(2-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-(2-ethyl-9-fluoro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-(2-fluorophenyl)acetamide
PubChem CID50773808
Molecular FormulaC20H15F2N3O2S
Molecular Weight399.42 g/mol
Exact Mass399.09
IUPAC Name2-(2-ethyl-9-fluoro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-(2-fluorophenyl)acetamide
SMILESCCc1nc2c(sc3cccc(F)c32)c(=O)n1CC(=O)Nc1ccccc1F
InChIInChI=1S/C20H15F2N3O2S/c1-2-15-24-18-17-12(22)7-5-9-14(17)28-19(18)20(27)25(15)10-16(26)23-13-8-4-3-6-11(13)21/h3-9H,2,10H2,1H3,(H,23,26)
InChIKeyRASHOSWQNWACOL-UHFFFAOYSA-N
XLogP4.09
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.42
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(2-ethyl-9-fluoro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-(2-fluorophenyl)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 2-(2-ethyl-9-fluoro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-(2-fluorophenyl)acetamide?
The IUPAC name of 2-(2-ethyl-9-fluoro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-(2-fluorophenyl)acetamide (CID 50773808) is 2-(2-ethyl-9-fluoro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-(2-fluorophenyl)acetamide.
What is the SMILES notation for 2-(2-ethyl-9-fluoro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-(2-fluorophenyl)acetamide?
The canonical SMILES for 2-(2-ethyl-9-fluoro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-(2-fluorophenyl)acetamide is CCc1nc2c(sc3cccc(F)c32)c(=O)n1CC(=O)Nc1ccccc1F.
What is the InChIKey of 2-(2-ethyl-9-fluoro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-(2-fluorophenyl)acetamide?
The InChIKey is RASHOSWQNWACOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F2N3O2S/c1-2-15-24-18-17-12(22)7-5-9-14(17)28-19(18)20(27)25(15)10-16(26)23-13-8-4-3-6-11(13)21/h3-9H,2,10H2,1H3,(H,23,26).
What are the key properties of 2-(2-ethyl-9-fluoro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-(2-fluorophenyl)acetamide?
2-(2-ethyl-9-fluoro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-(2-fluorophenyl)acetamide has a molecular weight of 399.42 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethyl-9-fluoro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-(2-fluorophenyl)acetamide is sourced from PubChem (CID 50773808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).