3-[4-(difluoromethoxy)phenyl]-2-thiophen-2-yl-1,2-dihydroquinazolin-4-one

C19H14F2N2O2S — CID 42915041

IUPAC3-[4-(difluoromethoxy)phenyl]-2-thiophen-2-yl-1,2-dihydroquinazolin-4-one
SMILESO=C1c2ccccc2NC(c2cccs2)N1c1ccc(OC(F)F)cc1
InChIInChI=1S/C19H14F2N2O2S/c20-19(21)25-13-9-7-12(8-10-13)23-17(16-6-3-11-26-16)22-15-5-2-1-4-14(15)18(23)24/h1-11,17,19,22H
InChIKeyXXJSHABVXQDLFF-UHFFFAOYSA-N
MW372.40 g/mol
LogP5.12
Rot. Bonds4

About 3-[4-(difluoromethoxy)phenyl]-2-thiophen-2-yl-1,2-dihydroquinazolin-4-one

3-[4-(difluoromethoxy)phenyl]-2-thiophen-2-yl-1,2-dihydroquinazolin-4-one (PubChem CID 42915041) has the molecular formula C19H14F2N2O2S and a molecular weight of 372.40 g/mol. Its IUPAC name is 3-[4-(difluoromethoxy)phenyl]-2-thiophen-2-yl-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name3-[4-(difluoromethoxy)phenyl]-2-thiophen-2-yl-1,2-dihydroquinazolin-4-one
PubChem CID42915041
Molecular FormulaC19H14F2N2O2S
Molecular Weight372.40 g/mol
Exact Mass372.07
IUPAC Name3-[4-(difluoromethoxy)phenyl]-2-thiophen-2-yl-1,2-dihydroquinazolin-4-one
SMILESO=C1c2ccccc2NC(c2cccs2)N1c1ccc(OC(F)F)cc1
InChIInChI=1S/C19H14F2N2O2S/c20-19(21)25-13-9-7-12(8-10-13)23-17(16-6-3-11-26-16)22-15-5-2-1-4-14(15)18(23)24/h1-11,17,19,22H
InChIKeyXXJSHABVXQDLFF-UHFFFAOYSA-N
XLogP5.12
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.40
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(difluoromethoxy)phenyl]-2-thiophen-2-yl-1,2-dihydroquinazolin-4-one?
The IUPAC name of 3-[4-(difluoromethoxy)phenyl]-2-thiophen-2-yl-1,2-dihydroquinazolin-4-one (CID 42915041) is 3-[4-(difluoromethoxy)phenyl]-2-thiophen-2-yl-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for 3-[4-(difluoromethoxy)phenyl]-2-thiophen-2-yl-1,2-dihydroquinazolin-4-one?
The canonical SMILES for 3-[4-(difluoromethoxy)phenyl]-2-thiophen-2-yl-1,2-dihydroquinazolin-4-one is O=C1c2ccccc2NC(c2cccs2)N1c1ccc(OC(F)F)cc1.
What is the InChIKey of 3-[4-(difluoromethoxy)phenyl]-2-thiophen-2-yl-1,2-dihydroquinazolin-4-one?
The InChIKey is XXJSHABVXQDLFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F2N2O2S/c20-19(21)25-13-9-7-12(8-10-13)23-17(16-6-3-11-26-16)22-15-5-2-1-4-14(15)18(23)24/h1-11,17,19,22H.
What are the key properties of 3-[4-(difluoromethoxy)phenyl]-2-thiophen-2-yl-1,2-dihydroquinazolin-4-one?
3-[4-(difluoromethoxy)phenyl]-2-thiophen-2-yl-1,2-dihydroquinazolin-4-one has a molecular weight of 372.40 g/mol, XLogP of 5.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(difluoromethoxy)phenyl]-2-thiophen-2-yl-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 42915041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).