2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)quinazolin-4-one

C28H22FN3O2S — CID 4317797

IUPAC2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)quinazolin-4-one
SMILESCc1cc(C(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(F)cc2)c(C)n1-c1ccccc1
InChIInChI=1S/C28H22FN3O2S/c1-18-16-24(19(2)31(18)21-8-4-3-5-9-21)26(33)17-35-28-30-25-11-7-6-10-23(25)27(34)32(28)22-14-12-20(29)13-15-22/h3-16H,17H2,1-2H3
InChIKeyBULVQYWADXINLF-UHFFFAOYSA-N
MW483.57 g/mol
LogP5.91
Rot. Bonds6

About 2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)quinazolin-4-one

2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)quinazolin-4-one (PubChem CID 4317797) has the molecular formula C28H22FN3O2S and a molecular weight of 483.57 g/mol. Its IUPAC name is 2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)quinazolin-4-one
PubChem CID4317797
Molecular FormulaC28H22FN3O2S
Molecular Weight483.57 g/mol
Exact Mass483.14
IUPAC Name2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)quinazolin-4-one
SMILESCc1cc(C(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(F)cc2)c(C)n1-c1ccccc1
InChIInChI=1S/C28H22FN3O2S/c1-18-16-24(19(2)31(18)21-8-4-3-5-9-21)26(33)17-35-28-30-25-11-7-6-10-23(25)27(34)32(28)22-14-12-20(29)13-15-22/h3-16H,17H2,1-2H3
InChIKeyBULVQYWADXINLF-UHFFFAOYSA-N
XLogP5.91
TPSA56.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.57
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

3-benzyl-2-[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylquinazolin-4-one
CID 4214664
2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-3-phenylquinazolin-4-one
CID 2120265
2-[2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-(4-methylphenyl)quinazolin-4-one
CID 2125145
3-(3-ethoxypropyl)-2-[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylquinazolin-4-one
CID 3646935
2-[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-methylquinazolin-4-one
CID 3538467
3-(3-chloro-4-fluorophenyl)-2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanylquinazolin-4-one
CID 3989691
3-(4-ethoxyphenyl)-2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanylquinazolin-4-one
CID 2104323
2-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one
CID 18196963
2-ethylsulfanyl-3-(4-fluorophenyl)quinazolin-4-one
CID 2652423
2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-dimethylacetamide
CID 2348050
2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(4-propan-2-ylphenyl)quinazolin-4-one
CID 2360521
2-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-3-(3,5-dimethylphenyl)quinazolin-4-one
CID 2457897

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)quinazolin-4-one?
The IUPAC name of 2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)quinazolin-4-one (CID 4317797) is 2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)quinazolin-4-one.
What is the SMILES notation for 2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)quinazolin-4-one?
The canonical SMILES for 2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)quinazolin-4-one is Cc1cc(C(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(F)cc2)c(C)n1-c1ccccc1.
What is the InChIKey of 2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)quinazolin-4-one?
The InChIKey is BULVQYWADXINLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22FN3O2S/c1-18-16-24(19(2)31(18)21-8-4-3-5-9-21)26(33)17-35-28-30-25-11-7-6-10-23(25)27(34)32(28)22-14-12-20(29)13-15-22/h3-16H,17H2,1-2H3.
What are the key properties of 2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)quinazolin-4-one?
2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)quinazolin-4-one has a molecular weight of 483.57 g/mol, XLogP of 5.91, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)quinazolin-4-one is sourced from PubChem (CID 4317797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).