6-[2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetyl]-4H-1,4-benzoxazin-3-one

C19H12F3N3O3S — CID 17435596

IUPAC6-[2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(C(=O)CSc3nc(C(F)(F)F)nc4ccccc34)cc2N1
InChIInChI=1S/C19H12F3N3O3S/c20-19(21,22)18-24-12-4-2-1-3-11(12)17(25-18)29-9-14(26)10-5-6-15-13(7-10)23-16(27)8-28-15/h1-7H,8-9H2,(H,23,27)
InChIKeyOMGICAPUCUMZFC-UHFFFAOYSA-N
MW419.38 g/mol
LogP3.95
Rot. Bonds4

About 6-[2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetyl]-4H-1,4-benzoxazin-3-one

6-[2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetyl]-4H-1,4-benzoxazin-3-one (PubChem CID 17435596) has the molecular formula C19H12F3N3O3S and a molecular weight of 419.38 g/mol. Its IUPAC name is 6-[2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetyl]-4H-1,4-benzoxazin-3-one
PubChem CID17435596
Molecular FormulaC19H12F3N3O3S
Molecular Weight419.38 g/mol
Exact Mass419.06
IUPAC Name6-[2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(C(=O)CSc3nc(C(F)(F)F)nc4ccccc34)cc2N1
InChIInChI=1S/C19H12F3N3O3S/c20-19(21,22)18-24-12-4-2-1-3-11(12)17(25-18)29-9-14(26)10-5-6-15-13(7-10)23-16(27)8-28-15/h1-7H,8-9H2,(H,23,27)
InChIKeyOMGICAPUCUMZFC-UHFFFAOYSA-N
XLogP3.95
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.38
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-[2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetyl]-4H-1,4-benzoxazin-3-one 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 6-[2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetyl]-4H-1,4-benzoxazin-3-one (CID 17435596) is 6-[2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetyl]-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(C(=O)CSc3nc(C(F)(F)F)nc4ccccc34)cc2N1.
What is the InChIKey of 6-[2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is OMGICAPUCUMZFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F3N3O3S/c20-19(21,22)18-24-12-4-2-1-3-11(12)17(25-18)29-9-14(26)10-5-6-15-13(7-10)23-16(27)8-28-15/h1-7H,8-9H2,(H,23,27).
What are the key properties of 6-[2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetyl]-4H-1,4-benzoxazin-3-one?
6-[2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 419.38 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 17435596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).