(2R)-3-benzyl-2-[5-(difluoromethylsulfanylmethyl)furan-2-yl]-1,2-dihydroquinazolin-4-one

C21H18F2N2O2S — CID 9006815

IUPAC(2R)-3-benzyl-2-[5-(difluoromethylsulfanylmethyl)furan-2-yl]-1,2-dihydroquinazolin-4-one
SMILESO=C1c2ccccc2N[C@@H](c2ccc(CSC(F)F)o2)N1Cc1ccccc1
InChIInChI=1S/C21H18F2N2O2S/c22-21(23)28-13-15-10-11-18(27-15)19-24-17-9-5-4-8-16(17)20(26)25(19)12-14-6-2-1-3-7-14/h1-11,19,21,24H,12-13H2/t19-/m1/s1
InChIKeyWGSUIPZUAHYBSA-LJQANCHMSA-N
MW400.45 g/mol
LogP5.50
Rot. Bonds6

About (2R)-3-benzyl-2-[5-(difluoromethylsulfanylmethyl)furan-2-yl]-1,2-dihydroquinazolin-4-one

(2R)-3-benzyl-2-[5-(difluoromethylsulfanylmethyl)furan-2-yl]-1,2-dihydroquinazolin-4-one (PubChem CID 9006815) has the molecular formula C21H18F2N2O2S and a molecular weight of 400.45 g/mol. Its IUPAC name is (2R)-3-benzyl-2-[5-(difluoromethylsulfanylmethyl)furan-2-yl]-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name(2R)-3-benzyl-2-[5-(difluoromethylsulfanylmethyl)furan-2-yl]-1,2-dihydroquinazolin-4-one
PubChem CID9006815
Molecular FormulaC21H18F2N2O2S
Molecular Weight400.45 g/mol
Exact Mass400.11
IUPAC Name(2R)-3-benzyl-2-[5-(difluoromethylsulfanylmethyl)furan-2-yl]-1,2-dihydroquinazolin-4-one
SMILESO=C1c2ccccc2N[C@@H](c2ccc(CSC(F)F)o2)N1Cc1ccccc1
InChIInChI=1S/C21H18F2N2O2S/c22-21(23)28-13-15-10-11-18(27-15)19-24-17-9-5-4-8-16(17)20(26)25(19)12-14-6-2-1-3-7-14/h1-11,19,21,24H,12-13H2/t19-/m1/s1
InChIKeyWGSUIPZUAHYBSA-LJQANCHMSA-N
XLogP5.50
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.45
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R)-3-benzyl-2-[5-(difluoromethylsulfanylmethyl)furan-2-yl]-1,2-dihydroquinazolin-4-one with MolForge

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Related Compounds

(2R)-2-[5-(difluoromethylsulfanylmethyl)furan-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one
CID 94452275
3-benzyl-2-(4-phenylphenyl)-1,2-dihydroquinazolin-4-one
CID 58895109
4-[(2R)-3-benzyl-4-oxo-1,2-dihydroquinazolin-2-yl]benzoic acid
CID 9006783
(2S)-3-benzyl-2-thiophen-3-yl-1,2-dihydroquinazolin-4-one
CID 9006718
3-benzyl-2-(2-propan-2-yloxyphenyl)-1,2-dihydroquinazolin-4-one
CID 54779556
4-[(2R)-3-benzyl-4-oxo-1,2-dihydroquinazolin-2-yl]benzoate
CID 9006782
(2R)-3-benzyl-2-(3,5-dimethoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 9006820
(2S)-3-(furan-2-ylmethyl)-2-[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]-1,2-dihydroquinazolin-4-one
CID 124726061
(2R)-3-benzyl-2-(4-morpholin-4-ylphenyl)-1,2-dihydroquinazolin-4-one
CID 9006737
3-benzyl-2-(2-chloroquinolin-3-yl)-1,2-dihydroquinazolin-4-one
CID 5134297
3-benzyl-2-(3-methoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 563542
3-ethyl-2-[5-(4-fluorophenyl)furan-2-yl]-1,2-dihydroquinazolin-4-one
CID 51114892

Frequently Asked Questions

What is the IUPAC name of (2R)-3-benzyl-2-[5-(difluoromethylsulfanylmethyl)furan-2-yl]-1,2-dihydroquinazolin-4-one?
The IUPAC name of (2R)-3-benzyl-2-[5-(difluoromethylsulfanylmethyl)furan-2-yl]-1,2-dihydroquinazolin-4-one (CID 9006815) is (2R)-3-benzyl-2-[5-(difluoromethylsulfanylmethyl)furan-2-yl]-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for (2R)-3-benzyl-2-[5-(difluoromethylsulfanylmethyl)furan-2-yl]-1,2-dihydroquinazolin-4-one?
The canonical SMILES for (2R)-3-benzyl-2-[5-(difluoromethylsulfanylmethyl)furan-2-yl]-1,2-dihydroquinazolin-4-one is O=C1c2ccccc2N[C@@H](c2ccc(CSC(F)F)o2)N1Cc1ccccc1.
What is the InChIKey of (2R)-3-benzyl-2-[5-(difluoromethylsulfanylmethyl)furan-2-yl]-1,2-dihydroquinazolin-4-one?
The InChIKey is WGSUIPZUAHYBSA-LJQANCHMSA-N. The full InChI is InChI=1S/C21H18F2N2O2S/c22-21(23)28-13-15-10-11-18(27-15)19-24-17-9-5-4-8-16(17)20(26)25(19)12-14-6-2-1-3-7-14/h1-11,19,21,24H,12-13H2/t19-/m1/s1.
What are the key properties of (2R)-3-benzyl-2-[5-(difluoromethylsulfanylmethyl)furan-2-yl]-1,2-dihydroquinazolin-4-one?
(2R)-3-benzyl-2-[5-(difluoromethylsulfanylmethyl)furan-2-yl]-1,2-dihydroquinazolin-4-one has a molecular weight of 400.45 g/mol, XLogP of 5.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-benzyl-2-[5-(difluoromethylsulfanylmethyl)furan-2-yl]-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 9006815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).