3-benzyl-2-[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylquinazolin-4-one

C29H24FN3O2S — CID 4214664

IUPAC3-benzyl-2-[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylquinazolin-4-one
SMILESCc1cc(C(=O)CSc2nc3ccccc3c(=O)n2Cc2ccccc2)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C29H24FN3O2S/c1-19-16-25(20(2)33(19)23-14-12-22(30)13-15-23)27(34)18-36-29-31-26-11-7-6-10-24(26)28(35)32(29)17-21-8-4-3-5-9-21/h3-16H,17-18H2,1-2H3
InChIKeyMLXDKLINLFONOZ-UHFFFAOYSA-N
MW497.60 g/mol
LogP5.97
Rot. Bonds7

About 3-benzyl-2-[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylquinazolin-4-one

3-benzyl-2-[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylquinazolin-4-one (PubChem CID 4214664) has the molecular formula C29H24FN3O2S and a molecular weight of 497.60 g/mol. Its IUPAC name is 3-benzyl-2-[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylquinazolin-4-one.

Molecular Properties

Compound Name3-benzyl-2-[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylquinazolin-4-one
PubChem CID4214664
Molecular FormulaC29H24FN3O2S
Molecular Weight497.60 g/mol
Exact Mass497.16
IUPAC Name3-benzyl-2-[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylquinazolin-4-one
SMILESCc1cc(C(=O)CSc2nc3ccccc3c(=O)n2Cc2ccccc2)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C29H24FN3O2S/c1-19-16-25(20(2)33(19)23-14-12-22(30)13-15-23)27(34)18-36-29-31-26-11-7-6-10-24(26)28(35)32(29)17-21-8-4-3-5-9-21/h3-16H,17-18H2,1-2H3
InChIKeyMLXDKLINLFONOZ-UHFFFAOYSA-N
XLogP5.97
TPSA56.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.60
LogP ≤ 55.97
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

2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)quinazolin-4-one
CID 4317797
3-(3-ethoxypropyl)-2-[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylquinazolin-4-one
CID 3646935
2-[2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-(4-methylphenyl)quinazolin-4-one
CID 2125145
3-butyl-2-[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylquinazolin-4-one
CID 3946686
2-[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-methylquinazolin-4-one
CID 3538467
2-[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-(3-hydroxypropyl)quinazolin-4-one
CID 31130373
ethyl 2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetate
CID 2618905
2-ethylsulfanyl-3-[(4-fluorophenyl)methyl]quinazolin-4-one
CID 2086040
3-[2-(cyclohexen-1-yl)ethyl]-2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 4660964
2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-3-phenylquinazolin-4-one
CID 2120265
N-benzyl-2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide
CID 2531105
2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N,N-di(propan-2-yl)acetamide
CID 2086713

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylquinazolin-4-one?
The IUPAC name of 3-benzyl-2-[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylquinazolin-4-one (CID 4214664) is 3-benzyl-2-[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylquinazolin-4-one.
What is the SMILES notation for 3-benzyl-2-[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylquinazolin-4-one?
The canonical SMILES for 3-benzyl-2-[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylquinazolin-4-one is Cc1cc(C(=O)CSc2nc3ccccc3c(=O)n2Cc2ccccc2)c(C)n1-c1ccc(F)cc1.
What is the InChIKey of 3-benzyl-2-[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylquinazolin-4-one?
The InChIKey is MLXDKLINLFONOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24FN3O2S/c1-19-16-25(20(2)33(19)23-14-12-22(30)13-15-23)27(34)18-36-29-31-26-11-7-6-10-24(26)28(35)32(29)17-21-8-4-3-5-9-21/h3-16H,17-18H2,1-2H3.
What are the key properties of 3-benzyl-2-[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylquinazolin-4-one?
3-benzyl-2-[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylquinazolin-4-one has a molecular weight of 497.60 g/mol, XLogP of 5.97, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylquinazolin-4-one is sourced from PubChem (CID 4214664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).