2-[3-[4-(difluoromethylsulfanyl)phenyl]-4-oxoquinazolin-2-yl]sulfanyl-N-methyl-N-phenylacetamide

C24H19F2N3O2S2 — CID 2365303

IUPAC2-[3-[4-(difluoromethylsulfanyl)phenyl]-4-oxoquinazolin-2-yl]sulfanyl-N-methyl-N-phenylacetamide
SMILESCN(C(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(SC(F)F)cc1)c1ccccc1
InChIInChI=1S/C24H19F2N3O2S2/c1-28(16-7-3-2-4-8-16)21(30)15-32-24-27-20-10-6-5-9-19(20)22(31)29(24)17-11-13-18(14-12-17)33-23(25)26/h2-14,23H,15H2,1H3
InChIKeyXIXLLJZKYFGMDI-UHFFFAOYSA-N
MW483.57 g/mol
LogP5.46
Rot. Bonds7

About 2-[3-[4-(difluoromethylsulfanyl)phenyl]-4-oxoquinazolin-2-yl]sulfanyl-N-methyl-N-phenylacetamide

2-[3-[4-(difluoromethylsulfanyl)phenyl]-4-oxoquinazolin-2-yl]sulfanyl-N-methyl-N-phenylacetamide (PubChem CID 2365303) has the molecular formula C24H19F2N3O2S2 and a molecular weight of 483.57 g/mol. Its IUPAC name is 2-[3-[4-(difluoromethylsulfanyl)phenyl]-4-oxoquinazolin-2-yl]sulfanyl-N-methyl-N-phenylacetamide.

Molecular Properties

Compound Name2-[3-[4-(difluoromethylsulfanyl)phenyl]-4-oxoquinazolin-2-yl]sulfanyl-N-methyl-N-phenylacetamide
PubChem CID2365303
Molecular FormulaC24H19F2N3O2S2
Molecular Weight483.57 g/mol
Exact Mass483.09
IUPAC Name2-[3-[4-(difluoromethylsulfanyl)phenyl]-4-oxoquinazolin-2-yl]sulfanyl-N-methyl-N-phenylacetamide
SMILESCN(C(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(SC(F)F)cc1)c1ccccc1
InChIInChI=1S/C24H19F2N3O2S2/c1-28(16-7-3-2-4-8-16)21(30)15-32-24-27-20-10-6-5-9-19(20)22(31)29(24)17-11-13-18(14-12-17)33-23(25)26/h2-14,23H,15H2,1H3
InChIKeyXIXLLJZKYFGMDI-UHFFFAOYSA-N
XLogP5.46
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.57
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-(4-butan-2-ylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methyl-N-phenylacetamide
CID 5213988
2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-dimethylacetamide
CID 2348050
N-[4-(difluoromethylsulfanyl)phenyl]-2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 3953758
N,N-diethyl-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 1272963
N-ethyl-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-naphthalen-1-ylacetamide
CID 2423267
2-[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-dimethylacetamide
CID 17463835
2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetic acid
CID 1071935
2-[3-[4-(difluoromethoxy)phenyl]-4-oxoquinazolin-2-yl]sulfanyl-N-methyl-N-phenylpropanamide
CID 4815300
3-(4-methylphenyl)-2-(2-oxopropylsulfanyl)quinazolin-4-one
CID 2084795
2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-dimethylacetamide
CID 2994802
2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
CID 680931
2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-bis(prop-2-enyl)acetamide
CID 4809917

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(difluoromethylsulfanyl)phenyl]-4-oxoquinazolin-2-yl]sulfanyl-N-methyl-N-phenylacetamide?
The IUPAC name of 2-[3-[4-(difluoromethylsulfanyl)phenyl]-4-oxoquinazolin-2-yl]sulfanyl-N-methyl-N-phenylacetamide (CID 2365303) is 2-[3-[4-(difluoromethylsulfanyl)phenyl]-4-oxoquinazolin-2-yl]sulfanyl-N-methyl-N-phenylacetamide.
What is the SMILES notation for 2-[3-[4-(difluoromethylsulfanyl)phenyl]-4-oxoquinazolin-2-yl]sulfanyl-N-methyl-N-phenylacetamide?
The canonical SMILES for 2-[3-[4-(difluoromethylsulfanyl)phenyl]-4-oxoquinazolin-2-yl]sulfanyl-N-methyl-N-phenylacetamide is CN(C(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(SC(F)F)cc1)c1ccccc1.
What is the InChIKey of 2-[3-[4-(difluoromethylsulfanyl)phenyl]-4-oxoquinazolin-2-yl]sulfanyl-N-methyl-N-phenylacetamide?
The InChIKey is XIXLLJZKYFGMDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F2N3O2S2/c1-28(16-7-3-2-4-8-16)21(30)15-32-24-27-20-10-6-5-9-19(20)22(31)29(24)17-11-13-18(14-12-17)33-23(25)26/h2-14,23H,15H2,1H3.
What are the key properties of 2-[3-[4-(difluoromethylsulfanyl)phenyl]-4-oxoquinazolin-2-yl]sulfanyl-N-methyl-N-phenylacetamide?
2-[3-[4-(difluoromethylsulfanyl)phenyl]-4-oxoquinazolin-2-yl]sulfanyl-N-methyl-N-phenylacetamide has a molecular weight of 483.57 g/mol, XLogP of 5.46, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(difluoromethylsulfanyl)phenyl]-4-oxoquinazolin-2-yl]sulfanyl-N-methyl-N-phenylacetamide is sourced from PubChem (CID 2365303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).