2-[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]sulfanyl-3-(3-fluoro-4-methylphenyl)quinazolin-4-one

C26H24FN3O3S — CID 24558828

IUPAC2-[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]sulfanyl-3-(3-fluoro-4-methylphenyl)quinazolin-4-one
SMILESCC(=O)c1c(C)[nH]c(C(=O)C(C)Sc2nc3ccccc3c(=O)n2-c2ccc(C)c(F)c2)c1C
InChIInChI=1S/C26H24FN3O3S/c1-13-10-11-18(12-20(13)27)30-25(33)19-8-6-7-9-21(19)29-26(30)34-17(5)24(32)23-14(2)22(16(4)31)15(3)28-23/h6-12,17,28H,1-5H3
InChIKeyMNIXUMSTGIZMSX-UHFFFAOYSA-N
MW477.56 g/mol
LogP5.34
Rot. Bonds6

About 2-[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]sulfanyl-3-(3-fluoro-4-methylphenyl)quinazolin-4-one

2-[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]sulfanyl-3-(3-fluoro-4-methylphenyl)quinazolin-4-one (PubChem CID 24558828) has the molecular formula C26H24FN3O3S and a molecular weight of 477.56 g/mol. Its IUPAC name is 2-[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]sulfanyl-3-(3-fluoro-4-methylphenyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]sulfanyl-3-(3-fluoro-4-methylphenyl)quinazolin-4-one
PubChem CID24558828
Molecular FormulaC26H24FN3O3S
Molecular Weight477.56 g/mol
Exact Mass477.15
IUPAC Name2-[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]sulfanyl-3-(3-fluoro-4-methylphenyl)quinazolin-4-one
SMILESCC(=O)c1c(C)[nH]c(C(=O)C(C)Sc2nc3ccccc3c(=O)n2-c2ccc(C)c(F)c2)c1C
InChIInChI=1S/C26H24FN3O3S/c1-13-10-11-18(12-20(13)27)30-25(33)19-8-6-7-9-21(19)29-26(30)34-17(5)24(32)23-14(2)22(16(4)31)15(3)28-23/h6-12,17,28H,1-5H3
InChIKeyMNIXUMSTGIZMSX-UHFFFAOYSA-N
XLogP5.34
TPSA84.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.56
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]sulfanyl-3-(3-fluoro-4-methylphenyl)quinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]sulfanyl-3-propylquinazolin-4-one
CID 8747914
N-(3,5-dimethoxyphenyl)-2-[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 43018198
2-[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
CID 24558855
2-[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methoxyphenyl)propanamide
CID 24558844
2-[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methyl-1,2-oxazol-5-yl)propanamide
CID 24619005
N-[2-(difluoromethoxy)phenyl]-2-[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 24558856
(2S)-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 7419965
ethyl 1-[(2R)-2-[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanoyl]piperidine-4-carboxylate
CID 33113039
2-[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-dimethylacetamide
CID 17463835
ethyl 2,4-dimethyl-5-[2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanoyl]-1H-pyrrole-3-carboxylate
CID 4817228
3-(3-fluoro-4-methylphenyl)-2-(2-methoxyethylsulfanyl)quinazolin-4-one
CID 27927500
3-(3,4-dimethylphenyl)-2-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]sulfanylquinazolin-4-one
CID 7845428

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]sulfanyl-3-(3-fluoro-4-methylphenyl)quinazolin-4-one?
The IUPAC name of 2-[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]sulfanyl-3-(3-fluoro-4-methylphenyl)quinazolin-4-one (CID 24558828) is 2-[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]sulfanyl-3-(3-fluoro-4-methylphenyl)quinazolin-4-one.
What is the SMILES notation for 2-[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]sulfanyl-3-(3-fluoro-4-methylphenyl)quinazolin-4-one?
The canonical SMILES for 2-[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]sulfanyl-3-(3-fluoro-4-methylphenyl)quinazolin-4-one is CC(=O)c1c(C)[nH]c(C(=O)C(C)Sc2nc3ccccc3c(=O)n2-c2ccc(C)c(F)c2)c1C.
What is the InChIKey of 2-[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]sulfanyl-3-(3-fluoro-4-methylphenyl)quinazolin-4-one?
The InChIKey is MNIXUMSTGIZMSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN3O3S/c1-13-10-11-18(12-20(13)27)30-25(33)19-8-6-7-9-21(19)29-26(30)34-17(5)24(32)23-14(2)22(16(4)31)15(3)28-23/h6-12,17,28H,1-5H3.
What are the key properties of 2-[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]sulfanyl-3-(3-fluoro-4-methylphenyl)quinazolin-4-one?
2-[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]sulfanyl-3-(3-fluoro-4-methylphenyl)quinazolin-4-one has a molecular weight of 477.56 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]sulfanyl-3-(3-fluoro-4-methylphenyl)quinazolin-4-one is sourced from PubChem (CID 24558828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).