2-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-3-[4-(difluoromethoxy)phenyl]quinazolin-4-one

C27H26F2N2O3S — CID 3903373

IUPAC2-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-3-[4-(difluoromethoxy)phenyl]quinazolin-4-one
SMILESO=C(CSc1nc2ccccc2c(=O)n1-c1ccc(OC(F)F)cc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C27H26F2N2O3S/c28-25(29)34-20-7-5-19(6-8-20)31-24(33)21-3-1-2-4-22(21)30-26(31)35-15-23(32)27-12-16-9-17(13-27)11-18(10-16)14-27/h1-8,16-18,25H,9-15H2
InChIKeyBSOOGCJPQISWJT-UHFFFAOYSA-N
MW496.58 g/mol
LogP5.86
Rot. Bonds7

About 2-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-3-[4-(difluoromethoxy)phenyl]quinazolin-4-one

2-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-3-[4-(difluoromethoxy)phenyl]quinazolin-4-one (PubChem CID 3903373) has the molecular formula C27H26F2N2O3S and a molecular weight of 496.58 g/mol. Its IUPAC name is 2-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-3-[4-(difluoromethoxy)phenyl]quinazolin-4-one.

Molecular Properties

Compound Name2-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-3-[4-(difluoromethoxy)phenyl]quinazolin-4-one
PubChem CID3903373
Molecular FormulaC27H26F2N2O3S
Molecular Weight496.58 g/mol
Exact Mass496.16
IUPAC Name2-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-3-[4-(difluoromethoxy)phenyl]quinazolin-4-one
SMILESO=C(CSc1nc2ccccc2c(=O)n1-c1ccc(OC(F)F)cc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C27H26F2N2O3S/c28-25(29)34-20-7-5-19(6-8-20)31-24(33)21-3-1-2-4-22(21)30-26(31)35-15-23(32)27-12-16-9-17(13-27)11-18(10-16)14-27/h1-8,16-18,25H,9-15H2
InChIKeyBSOOGCJPQISWJT-UHFFFAOYSA-N
XLogP5.86
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.58
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-3-[4-(difluoromethoxy)phenyl]quinazolin-4-one with MolForge

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Related Compounds

2-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-3-(3-chloro-4-methoxyphenyl)quinazolin-4-one
CID 3977146
2-[3-[4-(difluoromethoxy)phenyl]-4-oxoquinazolin-2-yl]sulfanyl-N-propan-2-ylacetamide
CID 2607656
3-[4-(difluoromethoxy)phenyl]-2-(3-oxobutylsulfanyl)quinazolin-4-one
CID 7503607
2-[3-[4-(difluoromethoxy)phenyl]-4-oxoquinazolin-2-yl]sulfanyl-N-propylacetamide
CID 2607673
3-[4-(difluoromethoxy)phenyl]-2-[(2-fluorophenyl)methylsulfanyl]quinazolin-4-one
CID 2478016
N,N-bis(2-cyanoethyl)-2-[3-[4-(difluoromethoxy)phenyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 42977837
2-[3-[4-(difluoromethoxy)phenyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-propan-2-ylphenyl)acetamide
CID 16503956
2-[3-[4-(difluoromethoxy)phenyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 4815301
3-[4-(difluoromethoxy)phenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]quinazolin-4-one
CID 4982606
3-[4-(difluoromethoxy)phenyl]-2-[(1S)-2-oxocyclohexyl]sulfanylquinazolin-4-one
CID 7222179
2-[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl]sulfanyl-3-(4-methylphenyl)quinazolin-4-one
CID 2577825
2-[3-[4-(difluoromethoxy)phenyl]-4-oxoquinazolin-2-yl]sulfanyl-N-methyl-N-phenylpropanamide
CID 4815300

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-3-[4-(difluoromethoxy)phenyl]quinazolin-4-one?
The IUPAC name of 2-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-3-[4-(difluoromethoxy)phenyl]quinazolin-4-one (CID 3903373) is 2-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-3-[4-(difluoromethoxy)phenyl]quinazolin-4-one.
What is the SMILES notation for 2-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-3-[4-(difluoromethoxy)phenyl]quinazolin-4-one?
The canonical SMILES for 2-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-3-[4-(difluoromethoxy)phenyl]quinazolin-4-one is O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(OC(F)F)cc1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-3-[4-(difluoromethoxy)phenyl]quinazolin-4-one?
The InChIKey is BSOOGCJPQISWJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2N2O3S/c28-25(29)34-20-7-5-19(6-8-20)31-24(33)21-3-1-2-4-22(21)30-26(31)35-15-23(32)27-12-16-9-17(13-27)11-18(10-16)14-27/h1-8,16-18,25H,9-15H2.
What are the key properties of 2-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-3-[4-(difluoromethoxy)phenyl]quinazolin-4-one?
2-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-3-[4-(difluoromethoxy)phenyl]quinazolin-4-one has a molecular weight of 496.58 g/mol, XLogP of 5.86, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-3-[4-(difluoromethoxy)phenyl]quinazolin-4-one is sourced from PubChem (CID 3903373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).