N-[4-(difluoromethylsulfanyl)phenyl]-2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

C23H16F3N3O2S2 — CID 3953758

IUPACN-[4-(difluoromethylsulfanyl)phenyl]-2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESO=C(CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C23H16F3N3O2S2/c24-14-5-9-16(10-6-14)29-21(31)18-3-1-2-4-19(18)28-23(29)32-13-20(30)27-15-7-11-17(12-8-15)33-22(25)26/h1-12,22H,13H2,(H,27,30)
InChIKeyCULZJAUFMBWGEX-UHFFFAOYSA-N
MW487.53 g/mol
LogP5.57
Rot. Bonds7

About N-[4-(difluoromethylsulfanyl)phenyl]-2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

N-[4-(difluoromethylsulfanyl)phenyl]-2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (PubChem CID 3953758) has the molecular formula C23H16F3N3O2S2 and a molecular weight of 487.53 g/mol. Its IUPAC name is N-[4-(difluoromethylsulfanyl)phenyl]-2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[4-(difluoromethylsulfanyl)phenyl]-2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
PubChem CID3953758
Molecular FormulaC23H16F3N3O2S2
Molecular Weight487.53 g/mol
Exact Mass487.06
IUPAC NameN-[4-(difluoromethylsulfanyl)phenyl]-2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESO=C(CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C23H16F3N3O2S2/c24-14-5-9-16(10-6-14)29-21(31)18-3-1-2-4-19(18)28-23(29)32-13-20(30)27-15-7-11-17(12-8-15)33-22(25)26/h1-12,22H,13H2,(H,27,30)
InChIKeyCULZJAUFMBWGEX-UHFFFAOYSA-N
XLogP5.57
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.53
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-iodophenyl)acetamide
CID 2344087
2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-sulfamoylphenyl)acetamide
CID 4842171
N-(4-methylphenyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 986884
2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-naphthalen-1-ylacetamide
CID 3568329
N-(4-acetamidophenyl)-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
CID 4543308
N-(4-chlorophenyl)-2-[4-oxo-3-(4-propan-2-ylphenyl)quinazolin-2-yl]sulfanylacetamide
CID 23938230
N-(2,6-diethylphenyl)-2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 23913419
2-[3-[4-(difluoromethylsulfanyl)phenyl]-4-oxoquinazolin-2-yl]sulfanyl-N-methyl-N-phenylacetamide
CID 2365303
N-[4-(difluoromethylsulfanyl)phenyl]-2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16510998
N-(5-bromo-2-pyridinyl)-2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 112805414
N-naphthalen-2-yl-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
CID 4666942
N-[4-(diethylamino)phenyl]-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
CID 3882884

Frequently Asked Questions

What is the IUPAC name of N-[4-(difluoromethylsulfanyl)phenyl]-2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N-[4-(difluoromethylsulfanyl)phenyl]-2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (CID 3953758) is N-[4-(difluoromethylsulfanyl)phenyl]-2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-[4-(difluoromethylsulfanyl)phenyl]-2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N-[4-(difluoromethylsulfanyl)phenyl]-2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1)Nc1ccc(SC(F)F)cc1.
What is the InChIKey of N-[4-(difluoromethylsulfanyl)phenyl]-2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The InChIKey is CULZJAUFMBWGEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3N3O2S2/c24-14-5-9-16(10-6-14)29-21(31)18-3-1-2-4-19(18)28-23(29)32-13-20(30)27-15-7-11-17(12-8-15)33-22(25)26/h1-12,22H,13H2,(H,27,30).
What are the key properties of N-[4-(difluoromethylsulfanyl)phenyl]-2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
N-[4-(difluoromethylsulfanyl)phenyl]-2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide has a molecular weight of 487.53 g/mol, XLogP of 5.57, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(difluoromethylsulfanyl)phenyl]-2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 3953758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).