N-[6-methoxy-4-oxo-2-(3,3,3-trifluoropropylsulfanyl)quinazolin-3-yl]-2-phenylacetamide

C20H18F3N3O3S — CID 70875431

IUPACN-[6-methoxy-4-oxo-2-(3,3,3-trifluoropropylsulfanyl)quinazolin-3-yl]-2-phenylacetamide
SMILESCOc1ccc2nc(SCCC(F)(F)F)n(NC(=O)Cc3ccccc3)c(=O)c2c1
InChIInChI=1S/C20H18F3N3O3S/c1-29-14-7-8-16-15(12-14)18(28)26(19(24-16)30-10-9-20(21,22)23)25-17(27)11-13-5-3-2-4-6-13/h2-8,12H,9-11H2,1H3,(H,25,27)
InChIKeyHERDSEZOYLBDCB-UHFFFAOYSA-N
MW437.44 g/mol
LogP3.76
Rot. Bonds7

About N-[6-methoxy-4-oxo-2-(3,3,3-trifluoropropylsulfanyl)quinazolin-3-yl]-2-phenylacetamide

N-[6-methoxy-4-oxo-2-(3,3,3-trifluoropropylsulfanyl)quinazolin-3-yl]-2-phenylacetamide (PubChem CID 70875431) has the molecular formula C20H18F3N3O3S and a molecular weight of 437.44 g/mol. Its IUPAC name is N-[6-methoxy-4-oxo-2-(3,3,3-trifluoropropylsulfanyl)quinazolin-3-yl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[6-methoxy-4-oxo-2-(3,3,3-trifluoropropylsulfanyl)quinazolin-3-yl]-2-phenylacetamide
PubChem CID70875431
Molecular FormulaC20H18F3N3O3S
Molecular Weight437.44 g/mol
Exact Mass437.10
IUPAC NameN-[6-methoxy-4-oxo-2-(3,3,3-trifluoropropylsulfanyl)quinazolin-3-yl]-2-phenylacetamide
SMILESCOc1ccc2nc(SCCC(F)(F)F)n(NC(=O)Cc3ccccc3)c(=O)c2c1
InChIInChI=1S/C20H18F3N3O3S/c1-29-14-7-8-16-15(12-14)18(28)26(19(24-16)30-10-9-20(21,22)23)25-17(27)11-13-5-3-2-4-6-13/h2-8,12H,9-11H2,1H3,(H,25,27)
InChIKeyHERDSEZOYLBDCB-UHFFFAOYSA-N
XLogP3.76
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.44
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[6-methoxy-4-oxo-2-(3,3,3-trifluoropropylsulfanyl)quinazolin-3-yl]-2-phenylacetamide?
The IUPAC name of N-[6-methoxy-4-oxo-2-(3,3,3-trifluoropropylsulfanyl)quinazolin-3-yl]-2-phenylacetamide (CID 70875431) is N-[6-methoxy-4-oxo-2-(3,3,3-trifluoropropylsulfanyl)quinazolin-3-yl]-2-phenylacetamide.
What is the SMILES notation for N-[6-methoxy-4-oxo-2-(3,3,3-trifluoropropylsulfanyl)quinazolin-3-yl]-2-phenylacetamide?
The canonical SMILES for N-[6-methoxy-4-oxo-2-(3,3,3-trifluoropropylsulfanyl)quinazolin-3-yl]-2-phenylacetamide is COc1ccc2nc(SCCC(F)(F)F)n(NC(=O)Cc3ccccc3)c(=O)c2c1.
What is the InChIKey of N-[6-methoxy-4-oxo-2-(3,3,3-trifluoropropylsulfanyl)quinazolin-3-yl]-2-phenylacetamide?
The InChIKey is HERDSEZOYLBDCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O3S/c1-29-14-7-8-16-15(12-14)18(28)26(19(24-16)30-10-9-20(21,22)23)25-17(27)11-13-5-3-2-4-6-13/h2-8,12H,9-11H2,1H3,(H,25,27).
What are the key properties of N-[6-methoxy-4-oxo-2-(3,3,3-trifluoropropylsulfanyl)quinazolin-3-yl]-2-phenylacetamide?
N-[6-methoxy-4-oxo-2-(3,3,3-trifluoropropylsulfanyl)quinazolin-3-yl]-2-phenylacetamide has a molecular weight of 437.44 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-methoxy-4-oxo-2-(3,3,3-trifluoropropylsulfanyl)quinazolin-3-yl]-2-phenylacetamide is sourced from PubChem (CID 70875431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).