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

C25H24FN3O3S — CID 31130373

IUPAC2-[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-(3-hydroxypropyl)quinazolin-4-one
SMILESCc1cc(C(=O)CSc2nc3ccccc3c(=O)n2CCCO)c(C)n1-c1ccccc1F
InChIInChI=1S/C25H24FN3O3S/c1-16-14-19(17(2)29(16)22-11-6-4-9-20(22)26)23(31)15-33-25-27-21-10-5-3-8-18(21)24(32)28(25)12-7-13-30/h3-6,8-11,14,30H,7,12-13,15H2,1-2H3
InChIKeyONTBBEUOGJJPCI-UHFFFAOYSA-N
MW465.55 g/mol
LogP4.30
Rot. Bonds8

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

2-[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-(3-hydroxypropyl)quinazolin-4-one (PubChem CID 31130373) has the molecular formula C25H24FN3O3S and a molecular weight of 465.55 g/mol. Its IUPAC name is 2-[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-(3-hydroxypropyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-(3-hydroxypropyl)quinazolin-4-one
PubChem CID31130373
Molecular FormulaC25H24FN3O3S
Molecular Weight465.55 g/mol
Exact Mass465.15
IUPAC Name2-[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-(3-hydroxypropyl)quinazolin-4-one
SMILESCc1cc(C(=O)CSc2nc3ccccc3c(=O)n2CCCO)c(C)n1-c1ccccc1F
InChIInChI=1S/C25H24FN3O3S/c1-16-14-19(17(2)29(16)22-11-6-4-9-20(22)26)23(31)15-33-25-27-21-10-5-3-8-18(21)24(32)28(25)12-7-13-30/h3-6,8-11,14,30H,7,12-13,15H2,1-2H3
InChIKeyONTBBEUOGJJPCI-UHFFFAOYSA-N
XLogP4.30
TPSA77.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(3-ethoxypropyl)-2-[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylquinazolin-4-one
CID 3646935
3-butyl-2-[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylquinazolin-4-one
CID 3946686
2-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-(2-hydroxyethyl)quinazolin-4-one
CID 4794477
1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylquinolin-2-yl)sulfanylethanone
CID 4842647
3-benzyl-2-[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylquinazolin-4-one
CID 4214664
3-[3-(dimethylamino)propyl]-2-[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 7582630
2-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]sulfanyl-3-(3-hydroxypropyl)quinazolin-4-one
CID 18195313
2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)quinazolin-4-one
CID 4317797
3-(3-methylbutyl)-2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanylquinazolin-4-one
CID 7713133
2-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-3-(3-methoxypropyl)quinazolin-4-one
CID 16512342
2-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-3-(3-hydroxypropyl)quinazolin-4-one
CID 2575420
3-(3-hydroxypropyl)-2-(2-methylprop-2-enylsulfanyl)quinazolin-4-one
CID 47095161

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-(3-hydroxypropyl)quinazolin-4-one?
The IUPAC name of 2-[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-(3-hydroxypropyl)quinazolin-4-one (CID 31130373) is 2-[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-(3-hydroxypropyl)quinazolin-4-one.
What is the SMILES notation for 2-[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-(3-hydroxypropyl)quinazolin-4-one?
The canonical SMILES for 2-[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-(3-hydroxypropyl)quinazolin-4-one is Cc1cc(C(=O)CSc2nc3ccccc3c(=O)n2CCCO)c(C)n1-c1ccccc1F.
What is the InChIKey of 2-[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-(3-hydroxypropyl)quinazolin-4-one?
The InChIKey is ONTBBEUOGJJPCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN3O3S/c1-16-14-19(17(2)29(16)22-11-6-4-9-20(22)26)23(31)15-33-25-27-21-10-5-3-8-18(21)24(32)28(25)12-7-13-30/h3-6,8-11,14,30H,7,12-13,15H2,1-2H3.
What are the key properties of 2-[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-(3-hydroxypropyl)quinazolin-4-one?
2-[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-(3-hydroxypropyl)quinazolin-4-one has a molecular weight of 465.55 g/mol, XLogP of 4.30, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-(3-hydroxypropyl)quinazolin-4-one is sourced from PubChem (CID 31130373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).