1-[4-(difluoromethoxy)phenyl]-2-quinazolin-4-ylsulfanylethanone

C17H12F2N2O2S — CID 2449479

IUPAC1-[4-(difluoromethoxy)phenyl]-2-quinazolin-4-ylsulfanylethanone
SMILESO=C(CSc1ncnc2ccccc12)c1ccc(OC(F)F)cc1
InChIInChI=1S/C17H12F2N2O2S/c18-17(19)23-12-7-5-11(6-8-12)15(22)9-24-16-13-3-1-2-4-14(13)20-10-21-16/h1-8,10,17H,9H2
InChIKeyCPIOYGWQPDHXPP-UHFFFAOYSA-N
MW346.36 g/mol
LogP4.21
Rot. Bonds6

About 1-[4-(difluoromethoxy)phenyl]-2-quinazolin-4-ylsulfanylethanone

1-[4-(difluoromethoxy)phenyl]-2-quinazolin-4-ylsulfanylethanone (PubChem CID 2449479) has the molecular formula C17H12F2N2O2S and a molecular weight of 346.36 g/mol. Its IUPAC name is 1-[4-(difluoromethoxy)phenyl]-2-quinazolin-4-ylsulfanylethanone.

Molecular Properties

Compound Name1-[4-(difluoromethoxy)phenyl]-2-quinazolin-4-ylsulfanylethanone
PubChem CID2449479
Molecular FormulaC17H12F2N2O2S
Molecular Weight346.36 g/mol
Exact Mass346.06
IUPAC Name1-[4-(difluoromethoxy)phenyl]-2-quinazolin-4-ylsulfanylethanone
SMILESO=C(CSc1ncnc2ccccc12)c1ccc(OC(F)F)cc1
InChIInChI=1S/C17H12F2N2O2S/c18-17(19)23-12-7-5-11(6-8-12)15(22)9-24-16-13-3-1-2-4-14(13)20-10-21-16/h1-8,10,17H,9H2
InChIKeyCPIOYGWQPDHXPP-UHFFFAOYSA-N
XLogP4.21
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethoxy)phenyl]-2-quinazolin-4-ylsulfanylethanone?
The IUPAC name of 1-[4-(difluoromethoxy)phenyl]-2-quinazolin-4-ylsulfanylethanone (CID 2449479) is 1-[4-(difluoromethoxy)phenyl]-2-quinazolin-4-ylsulfanylethanone.
What is the SMILES notation for 1-[4-(difluoromethoxy)phenyl]-2-quinazolin-4-ylsulfanylethanone?
The canonical SMILES for 1-[4-(difluoromethoxy)phenyl]-2-quinazolin-4-ylsulfanylethanone is O=C(CSc1ncnc2ccccc12)c1ccc(OC(F)F)cc1.
What is the InChIKey of 1-[4-(difluoromethoxy)phenyl]-2-quinazolin-4-ylsulfanylethanone?
The InChIKey is CPIOYGWQPDHXPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F2N2O2S/c18-17(19)23-12-7-5-11(6-8-12)15(22)9-24-16-13-3-1-2-4-14(13)20-10-21-16/h1-8,10,17H,9H2.
What are the key properties of 1-[4-(difluoromethoxy)phenyl]-2-quinazolin-4-ylsulfanylethanone?
1-[4-(difluoromethoxy)phenyl]-2-quinazolin-4-ylsulfanylethanone has a molecular weight of 346.36 g/mol, XLogP of 4.21, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethoxy)phenyl]-2-quinazolin-4-ylsulfanylethanone is sourced from PubChem (CID 2449479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).