N-(5-amino-7-fluoro-8-methyl-1,1,4-trioxo-2,3-dihydrothiochromen-3-yl)acetamide

C12H13FN2O4S — CID 170345405

IUPACN-(5-amino-7-fluoro-8-methyl-1,1,4-trioxo-2,3-dihydrothiochromen-3-yl)acetamide
SMILESCC(=O)NC1CS(=O)(=O)c2c(C)c(F)cc(N)c2C1=O
InChIInChI=1S/C12H13FN2O4S/c1-5-7(13)3-8(14)10-11(17)9(15-6(2)16)4-20(18,19)12(5)10/h3,9H,4,14H2,1-2H3,(H,15,16)
InChIKeyZNEJGGWZOSZJAG-UHFFFAOYSA-N
MW300.31 g/mol
LogP0.19
Rot. Bonds1

About N-(5-amino-7-fluoro-8-methyl-1,1,4-trioxo-2,3-dihydrothiochromen-3-yl)acetamide

N-(5-amino-7-fluoro-8-methyl-1,1,4-trioxo-2,3-dihydrothiochromen-3-yl)acetamide (PubChem CID 170345405) has the molecular formula C12H13FN2O4S and a molecular weight of 300.31 g/mol. Its IUPAC name is N-(5-amino-7-fluoro-8-methyl-1,1,4-trioxo-2,3-dihydrothiochromen-3-yl)acetamide.

Molecular Properties

Compound NameN-(5-amino-7-fluoro-8-methyl-1,1,4-trioxo-2,3-dihydrothiochromen-3-yl)acetamide
PubChem CID170345405
Molecular FormulaC12H13FN2O4S
Molecular Weight300.31 g/mol
Exact Mass300.06
IUPAC NameN-(5-amino-7-fluoro-8-methyl-1,1,4-trioxo-2,3-dihydrothiochromen-3-yl)acetamide
SMILESCC(=O)NC1CS(=O)(=O)c2c(C)c(F)cc(N)c2C1=O
InChIInChI=1S/C12H13FN2O4S/c1-5-7(13)3-8(14)10-11(17)9(15-6(2)16)4-20(18,19)12(5)10/h3,9H,4,14H2,1-2H3,(H,15,16)
InChIKeyZNEJGGWZOSZJAG-UHFFFAOYSA-N
XLogP0.19
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze N-(5-amino-7-fluoro-8-methyl-1,1,4-trioxo-2,3-dihydrothiochromen-3-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-(5-amino-7-fluoro-8-methyl-1,1,4-trioxo-2,3-dihydrothiochromen-3-yl)acetamide?
The IUPAC name of N-(5-amino-7-fluoro-8-methyl-1,1,4-trioxo-2,3-dihydrothiochromen-3-yl)acetamide (CID 170345405) is N-(5-amino-7-fluoro-8-methyl-1,1,4-trioxo-2,3-dihydrothiochromen-3-yl)acetamide.
What is the SMILES notation for N-(5-amino-7-fluoro-8-methyl-1,1,4-trioxo-2,3-dihydrothiochromen-3-yl)acetamide?
The canonical SMILES for N-(5-amino-7-fluoro-8-methyl-1,1,4-trioxo-2,3-dihydrothiochromen-3-yl)acetamide is CC(=O)NC1CS(=O)(=O)c2c(C)c(F)cc(N)c2C1=O.
What is the InChIKey of N-(5-amino-7-fluoro-8-methyl-1,1,4-trioxo-2,3-dihydrothiochromen-3-yl)acetamide?
The InChIKey is ZNEJGGWZOSZJAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O4S/c1-5-7(13)3-8(14)10-11(17)9(15-6(2)16)4-20(18,19)12(5)10/h3,9H,4,14H2,1-2H3,(H,15,16).
What are the key properties of N-(5-amino-7-fluoro-8-methyl-1,1,4-trioxo-2,3-dihydrothiochromen-3-yl)acetamide?
N-(5-amino-7-fluoro-8-methyl-1,1,4-trioxo-2,3-dihydrothiochromen-3-yl)acetamide has a molecular weight of 300.31 g/mol, XLogP of 0.19, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-amino-7-fluoro-8-methyl-1,1,4-trioxo-2,3-dihydrothiochromen-3-yl)acetamide is sourced from PubChem (CID 170345405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).