O-[3-[(3-amino-2-fluorophenyl)methyl]-4-methyl-2-oxochromen-7-yl] N-ethenylcarbamothioate

C20H17FN2O3S — CID 143523012

IUPACO-[3-[(3-amino-2-fluorophenyl)methyl]-4-methyl-2-oxochromen-7-yl] N-ethenylcarbamothioate
SMILESC=CNC(=S)Oc1ccc2c(C)c(Cc3cccc(N)c3F)c(=O)oc2c1
InChIInChI=1S/C20H17FN2O3S/c1-3-23-20(27)25-13-7-8-14-11(2)15(19(24)26-17(14)10-13)9-12-5-4-6-16(22)18(12)21/h3-8,10H,1,9,22H2,2H3,(H,23,27)
InChIKeyZMLMABLQHWWWHF-UHFFFAOYSA-N
MW384.43 g/mol
LogP3.81
Rot. Bonds4

About O-[3-[(3-amino-2-fluorophenyl)methyl]-4-methyl-2-oxochromen-7-yl] N-ethenylcarbamothioate

O-[3-[(3-amino-2-fluorophenyl)methyl]-4-methyl-2-oxochromen-7-yl] N-ethenylcarbamothioate (PubChem CID 143523012) has the molecular formula C20H17FN2O3S and a molecular weight of 384.43 g/mol. Its IUPAC name is O-[3-[(3-amino-2-fluorophenyl)methyl]-4-methyl-2-oxochromen-7-yl] N-ethenylcarbamothioate.

Molecular Properties

Compound NameO-[3-[(3-amino-2-fluorophenyl)methyl]-4-methyl-2-oxochromen-7-yl] N-ethenylcarbamothioate
PubChem CID143523012
Molecular FormulaC20H17FN2O3S
Molecular Weight384.43 g/mol
Exact Mass384.09
IUPAC NameO-[3-[(3-amino-2-fluorophenyl)methyl]-4-methyl-2-oxochromen-7-yl] N-ethenylcarbamothioate
SMILESC=CNC(=S)Oc1ccc2c(C)c(Cc3cccc(N)c3F)c(=O)oc2c1
InChIInChI=1S/C20H17FN2O3S/c1-3-23-20(27)25-13-7-8-14-11(2)15(19(24)26-17(14)10-13)9-12-5-4-6-16(22)18(12)21/h3-8,10H,1,9,22H2,2H3,(H,23,27)
InChIKeyZMLMABLQHWWWHF-UHFFFAOYSA-N
XLogP3.81
TPSA77.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze O-[3-[(3-amino-2-fluorophenyl)methyl]-4-methyl-2-oxochromen-7-yl] N-ethenylcarbamothioate with MolForge

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

Launch Full Analysis

Related Compounds

3-[(3-amino-2-fluorophenyl)methyl]-6-fluoro-4-methylchromen-2-one
CID 123939894
[3-[(3-amino-2-fluorophenyl)methyl]-6-fluoro-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 59139159
[3-[[2-fluoro-3-(methylsulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N-methylcarbamate
CID 89233752
3-[(3-amino-2-fluorophenyl)methyl]-7-hydroxy-4-methylchromen-2-one;3-[(2-fluoro-3-nitrophenyl)methyl]-7-hydroxy-4-methylchromen-2-one
CID 158586516
N-[2-fluoro-3-[[7-[(3-fluoro-2-pyridinyl)oxy]-4-methyl-2-oxochromen-3-yl]methyl]phenyl]ethenesulfonamide
CID 169262664
[3-[(3-amino-2-fluorophenyl)methyl]-4-[[methyl(prop-2-ynyl)amino]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate;methanamine
CID 171565931
3-[(3-amino-2-fluorophenyl)methyl]-5-fluoro-4-methyl-7-pyrimidin-2-yloxychromen-2-one
CID 176746991
CID 87181285
CID 87181285
2-chloro-N-[2-fluoro-3-[(4-methyl-2-oxo-7-pyrimidin-2-yloxychromen-3-yl)methyl]phenyl]acetamide
CID 171506962
3-[[2-fluoro-3-(methylsulfonylmethyl)phenyl]methyl]-7-[(3-fluoro-2-pyridinyl)oxy]-4-methylchromen-2-one
CID 169262626
2-[3-[[2-fluoro-3-(sulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromen-7-yl]oxy-4,5-dihydro-1,3-thiazole
CID 88984077
3-[(3-amino-2-fluorophenyl)methyl]-4-[(dimethylamino)methyl]-7-(2-methoxyethoxymethoxy)chromen-2-one
CID 165147887

Frequently Asked Questions

What is the IUPAC name of O-[3-[(3-amino-2-fluorophenyl)methyl]-4-methyl-2-oxochromen-7-yl] N-ethenylcarbamothioate?
The IUPAC name of O-[3-[(3-amino-2-fluorophenyl)methyl]-4-methyl-2-oxochromen-7-yl] N-ethenylcarbamothioate (CID 143523012) is O-[3-[(3-amino-2-fluorophenyl)methyl]-4-methyl-2-oxochromen-7-yl] N-ethenylcarbamothioate.
What is the SMILES notation for O-[3-[(3-amino-2-fluorophenyl)methyl]-4-methyl-2-oxochromen-7-yl] N-ethenylcarbamothioate?
The canonical SMILES for O-[3-[(3-amino-2-fluorophenyl)methyl]-4-methyl-2-oxochromen-7-yl] N-ethenylcarbamothioate is C=CNC(=S)Oc1ccc2c(C)c(Cc3cccc(N)c3F)c(=O)oc2c1.
What is the InChIKey of O-[3-[(3-amino-2-fluorophenyl)methyl]-4-methyl-2-oxochromen-7-yl] N-ethenylcarbamothioate?
The InChIKey is ZMLMABLQHWWWHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN2O3S/c1-3-23-20(27)25-13-7-8-14-11(2)15(19(24)26-17(14)10-13)9-12-5-4-6-16(22)18(12)21/h3-8,10H,1,9,22H2,2H3,(H,23,27).
What are the key properties of O-[3-[(3-amino-2-fluorophenyl)methyl]-4-methyl-2-oxochromen-7-yl] N-ethenylcarbamothioate?
O-[3-[(3-amino-2-fluorophenyl)methyl]-4-methyl-2-oxochromen-7-yl] N-ethenylcarbamothioate has a molecular weight of 384.43 g/mol, XLogP of 3.81, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for O-[3-[(3-amino-2-fluorophenyl)methyl]-4-methyl-2-oxochromen-7-yl] N-ethenylcarbamothioate is sourced from PubChem (CID 143523012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).