2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one

C19H11F3N2O3S — CID 136797615

IUPAC2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESO=c1cc(C(F)(F)F)nc(SCc2cc(=O)oc3ccc4ccccc4c23)[nH]1
InChIInChI=1S/C19H11F3N2O3S/c20-19(21,22)14-8-15(25)24-18(23-14)28-9-11-7-16(26)27-13-6-5-10-3-1-2-4-12(10)17(11)13/h1-8H,9H2,(H,23,24,25)
InChIKeyNZRZPQSGXLRZRY-UHFFFAOYSA-N
MW404.37 g/mol
LogP4.34
Rot. Bonds3

About 2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one

2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one (PubChem CID 136797615) has the molecular formula C19H11F3N2O3S and a molecular weight of 404.37 g/mol. Its IUPAC name is 2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
PubChem CID136797615
Molecular FormulaC19H11F3N2O3S
Molecular Weight404.37 g/mol
Exact Mass404.04
IUPAC Name2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESO=c1cc(C(F)(F)F)nc(SCc2cc(=O)oc3ccc4ccccc4c23)[nH]1
InChIInChI=1S/C19H11F3N2O3S/c20-19(21,22)14-8-15(25)24-18(23-14)28-9-11-7-16(26)27-13-6-5-10-3-1-2-4-12(10)17(11)13/h1-8H,9H2,(H,23,24,25)
InChIKeyNZRZPQSGXLRZRY-UHFFFAOYSA-N
XLogP4.34
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.37
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one 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

2-[(7,8-dimethyl-2-oxochromen-4-yl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one
CID 135401317
2-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one
CID 135521625
N-tert-butyl-6-oxo-2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]-4-phenyl-1H-pyrimidine-5-carboxamide
CID 155553891
2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one
CID 135468891
5-methyl-2-[(2-oxobenzo[h]chromen-4-yl)methylsulfanyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 178300650
2-[4-(2-Naphthoxy)butylthio]-4(3H)-pyrimidinone
CID 602982
methyl 2-[2-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135780564
N-[(5Z)-5-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 126032518
N-[(5Z)-5-[[2-[(3-fluorophenyl)methoxy]naphthalen-1-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 126032768
N-[(5Z)-5-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 126033348
2-[(7-ethyl-2-oxochromen-4-yl)methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136706543
2-[(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136706569

Frequently Asked Questions

What is the IUPAC name of 2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one (CID 136797615) is 2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one is O=c1cc(C(F)(F)F)nc(SCc2cc(=O)oc3ccc4ccccc4c23)[nH]1.
What is the InChIKey of 2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The InChIKey is NZRZPQSGXLRZRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11F3N2O3S/c20-19(21,22)14-8-15(25)24-18(23-14)28-9-11-7-16(26)27-13-6-5-10-3-1-2-4-12(10)17(11)13/h1-8H,9H2,(H,23,24,25).
What are the key properties of 2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one has a molecular weight of 404.37 g/mol, XLogP of 4.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136797615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).