2-[3-[4-(difluoromethoxy)phenyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methylphenyl)propanamide

C25H21F2N3O3S — CID 16503913

IUPAC2-[3-[4-(difluoromethoxy)phenyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methylphenyl)propanamide
SMILESCc1ccc(NC(=O)C(C)Sc2nc3ccccc3c(=O)n2-c2ccc(OC(F)F)cc2)cc1
InChIInChI=1S/C25H21F2N3O3S/c1-15-7-9-17(10-8-15)28-22(31)16(2)34-25-29-21-6-4-3-5-20(21)23(32)30(25)18-11-13-19(14-12-18)33-24(26)27/h3-14,16,24H,1-2H3,(H,28,31)
InChIKeyFRTTZODKIRZORU-UHFFFAOYSA-N
MW481.52 g/mol
LogP5.41
Rot. Bonds7

About 2-[3-[4-(difluoromethoxy)phenyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methylphenyl)propanamide

2-[3-[4-(difluoromethoxy)phenyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methylphenyl)propanamide (PubChem CID 16503913) has the molecular formula C25H21F2N3O3S and a molecular weight of 481.52 g/mol. Its IUPAC name is 2-[3-[4-(difluoromethoxy)phenyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methylphenyl)propanamide.

Molecular Properties

Compound Name2-[3-[4-(difluoromethoxy)phenyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methylphenyl)propanamide
PubChem CID16503913
Molecular FormulaC25H21F2N3O3S
Molecular Weight481.52 g/mol
Exact Mass481.13
IUPAC Name2-[3-[4-(difluoromethoxy)phenyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methylphenyl)propanamide
SMILESCc1ccc(NC(=O)C(C)Sc2nc3ccccc3c(=O)n2-c2ccc(OC(F)F)cc2)cc1
InChIInChI=1S/C25H21F2N3O3S/c1-15-7-9-17(10-8-15)28-22(31)16(2)34-25-29-21-6-4-3-5-20(21)23(32)30(25)18-11-13-19(14-12-18)33-24(26)27/h3-14,16,24H,1-2H3,(H,28,31)
InChIKeyFRTTZODKIRZORU-UHFFFAOYSA-N
XLogP5.41
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.52
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-methylphenyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 16532216
(2R)-N-(4-acetamidophenyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 41498459
2-[3-[4-(difluoromethoxy)phenyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 4815301
2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methylphenyl)propanamide
CID 16538583
(2S)-2-[4-oxo-3-(4-propan-2-ylphenyl)quinazolin-2-yl]sulfanyl-N-(4-phenoxyphenyl)propanamide
CID 2126879
2-[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methoxyphenyl)propanamide
CID 24558844
2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide
CID 16532841
2-[3-[4-(difluoromethoxy)phenyl]-4-oxoquinazolin-2-yl]sulfanyl-N-methyl-N-phenylpropanamide
CID 4815300
(2S)-2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-ethoxyphenyl)propanamide
CID 26517105
(2R)-N-(4-acetamidophenyl)-2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 41467449
N-[4-[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanoyl]phenyl]acetamide
CID 112779487
N-(4-ethoxyphenyl)-2-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2944560

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(difluoromethoxy)phenyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methylphenyl)propanamide?
The IUPAC name of 2-[3-[4-(difluoromethoxy)phenyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methylphenyl)propanamide (CID 16503913) is 2-[3-[4-(difluoromethoxy)phenyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methylphenyl)propanamide.
What is the SMILES notation for 2-[3-[4-(difluoromethoxy)phenyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methylphenyl)propanamide?
The canonical SMILES for 2-[3-[4-(difluoromethoxy)phenyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methylphenyl)propanamide is Cc1ccc(NC(=O)C(C)Sc2nc3ccccc3c(=O)n2-c2ccc(OC(F)F)cc2)cc1.
What is the InChIKey of 2-[3-[4-(difluoromethoxy)phenyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methylphenyl)propanamide?
The InChIKey is FRTTZODKIRZORU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2N3O3S/c1-15-7-9-17(10-8-15)28-22(31)16(2)34-25-29-21-6-4-3-5-20(21)23(32)30(25)18-11-13-19(14-12-18)33-24(26)27/h3-14,16,24H,1-2H3,(H,28,31).
What are the key properties of 2-[3-[4-(difluoromethoxy)phenyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methylphenyl)propanamide?
2-[3-[4-(difluoromethoxy)phenyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methylphenyl)propanamide has a molecular weight of 481.52 g/mol, XLogP of 5.41, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(difluoromethoxy)phenyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methylphenyl)propanamide is sourced from PubChem (CID 16503913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).