N-(5-bromo-2-pyridinyl)-2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

C21H14BrFN4O2S — CID 112805414

IUPACN-(5-bromo-2-pyridinyl)-2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESO=C(CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1)Nc1ccc(Br)cn1
InChIInChI=1S/C21H14BrFN4O2S/c22-13-5-10-18(24-11-13)26-19(28)12-30-21-25-17-4-2-1-3-16(17)20(29)27(21)15-8-6-14(23)7-9-15/h1-11H,12H2,(H,24,26,28)
InChIKeyZMKQCFSZOGXCLA-UHFFFAOYSA-N
MW485.34 g/mol
LogP4.41
Rot. Bonds5

About N-(5-bromo-2-pyridinyl)-2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

N-(5-bromo-2-pyridinyl)-2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (PubChem CID 112805414) has the molecular formula C21H14BrFN4O2S and a molecular weight of 485.34 g/mol. Its IUPAC name is N-(5-bromo-2-pyridinyl)-2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(5-bromo-2-pyridinyl)-2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
PubChem CID112805414
Molecular FormulaC21H14BrFN4O2S
Molecular Weight485.34 g/mol
Exact Mass484.00
IUPAC NameN-(5-bromo-2-pyridinyl)-2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESO=C(CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1)Nc1ccc(Br)cn1
InChIInChI=1S/C21H14BrFN4O2S/c22-13-5-10-18(24-11-13)26-19(28)12-30-21-25-17-4-2-1-3-16(17)20(29)27(21)15-8-6-14(23)7-9-15/h1-11H,12H2,(H,24,26,28)
InChIKeyZMKQCFSZOGXCLA-UHFFFAOYSA-N
XLogP4.41
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.34
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-naphthalen-1-ylacetamide
CID 3568329
2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-iodophenyl)acetamide
CID 2344087
N-(2-bromophenyl)-2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 3675546
2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-fluorophenyl)methylideneamino]acetamide
CID 4507982
N-(2,6-diethylphenyl)-2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 23913419
N-(3-bromophenyl)-2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 3745372
N-[4-(difluoromethylsulfanyl)phenyl]-2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 3953758
2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-sulfamoylphenyl)acetamide
CID 4842171
N-(2,4-difluorophenyl)-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
CID 4673947
N-(3-chloro-2-methylphenyl)-2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 23932140
2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-dimethylacetamide
CID 2348050
2-ethylsulfanyl-3-(4-fluorophenyl)quinazolin-4-one
CID 2652423

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-pyridinyl)-2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N-(5-bromo-2-pyridinyl)-2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (CID 112805414) is N-(5-bromo-2-pyridinyl)-2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(5-bromo-2-pyridinyl)-2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(5-bromo-2-pyridinyl)-2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1)Nc1ccc(Br)cn1.
What is the InChIKey of N-(5-bromo-2-pyridinyl)-2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The InChIKey is ZMKQCFSZOGXCLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrFN4O2S/c22-13-5-10-18(24-11-13)26-19(28)12-30-21-25-17-4-2-1-3-16(17)20(29)27(21)15-8-6-14(23)7-9-15/h1-11H,12H2,(H,24,26,28).
What are the key properties of N-(5-bromo-2-pyridinyl)-2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
N-(5-bromo-2-pyridinyl)-2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide has a molecular weight of 485.34 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-pyridinyl)-2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 112805414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).