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

C19H20F2N2O3S — CID 94452275

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

(2R)-2-[5-(difluoromethylsulfanylmethyl)furan-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one (PubChem CID 94452275) has the molecular formula C19H20F2N2O3S and a molecular weight of 394.44 g/mol. Its IUPAC name is (2R)-2-[5-(difluoromethylsulfanylmethyl)furan-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one.

Molecular Properties

• Compound Name: (2R)-2-[5-(difluoromethylsulfanylmethyl)furan-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one
• PubChem CID: 94452275
• Molecular Formula: C19H20F2N2O3S
• Molecular Weight: 394.44 g/mol
• Exact Mass: 394.12
• IUPAC Name: (2R)-2-[5-(difluoromethylsulfanylmethyl)furan-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one
• SMILES: O=C1c2ccccc2N[C@@H](c2ccc(CSC(F)F)o2)N1C[C@@H]1CCCO1
• InChI: InChI=1S/C19H20F2N2O3S/c20-19(21)27-11-13-7-8-16(26-13)17-22-15-6-2-1-5-14(15)18(24)23(17)10-12-4-3-9-25-12/h1-2,5-8,12,17,19,22H,3-4,9-11H2/t12-,17+/m0/s1
• InChIKey: AAIOYTKKVSKKCC-YVEFUNNKSA-N
• XLogP: 4.48
• TPSA: 54.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.44
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[5-(difluoromethylsulfanylmethyl)furan-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one?

The IUPAC name of (2R)-2-[5-(difluoromethylsulfanylmethyl)furan-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one (CID 94452275) is (2R)-2-[5-(difluoromethylsulfanylmethyl)furan-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one.

What is the SMILES notation for (2R)-2-[5-(difluoromethylsulfanylmethyl)furan-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one?

The canonical SMILES for (2R)-2-[5-(difluoromethylsulfanylmethyl)furan-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one is O=C1c2ccccc2N[C@@H](c2ccc(CSC(F)F)o2)N1C[C@@H]1CCCO1.

What is the InChIKey of (2R)-2-[5-(difluoromethylsulfanylmethyl)furan-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one?

The InChIKey is AAIOYTKKVSKKCC-YVEFUNNKSA-N. The full InChI is InChI=1S/C19H20F2N2O3S/c20-19(21)27-11-13-7-8-16(26-13)17-22-15-6-2-1-5-14(15)18(24)23(17)10-12-4-3-9-25-12/h1-2,5-8,12,17,19,22H,3-4,9-11H2/t12-,17+/m0/s1.

What are the key properties of (2R)-2-[5-(difluoromethylsulfanylmethyl)furan-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one?

(2R)-2-[5-(difluoromethylsulfanylmethyl)furan-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one has a molecular weight of 394.44 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[5-(difluoromethylsulfanylmethyl)furan-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 94452275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).