ethyl 2-methyl-2-methylsulfonyl-4-(4-oxo-7-phenylquinazolin-3-yl)butanoate

C22H24N2O5S — CID 140814384

IUPACethyl 2-methyl-2-methylsulfonyl-4-(4-oxo-7-phenylquinazolin-3-yl)butanoate
SMILESCCOC(=O)C(C)(CCn1cnc2cc(-c3ccccc3)ccc2c1=O)S(C)(=O)=O
InChIInChI=1S/C22H24N2O5S/c1-4-29-21(26)22(2,30(3,27)28)12-13-24-15-23-19-14-17(10-11-18(19)20(24)25)16-8-6-5-7-9-16/h5-11,14-15H,4,12-13H2,1-3H3
InChIKeyUWYMCKACMAFMAI-UHFFFAOYSA-N
MW428.51 g/mol
LogP2.82
Rot. Bonds7

About ethyl 2-methyl-2-methylsulfonyl-4-(4-oxo-7-phenylquinazolin-3-yl)butanoate

ethyl 2-methyl-2-methylsulfonyl-4-(4-oxo-7-phenylquinazolin-3-yl)butanoate (PubChem CID 140814384) has the molecular formula C22H24N2O5S and a molecular weight of 428.51 g/mol. Its IUPAC name is ethyl 2-methyl-2-methylsulfonyl-4-(4-oxo-7-phenylquinazolin-3-yl)butanoate.

Molecular Properties

Compound Nameethyl 2-methyl-2-methylsulfonyl-4-(4-oxo-7-phenylquinazolin-3-yl)butanoate
PubChem CID140814384
Molecular FormulaC22H24N2O5S
Molecular Weight428.51 g/mol
Exact Mass428.14
IUPAC Nameethyl 2-methyl-2-methylsulfonyl-4-(4-oxo-7-phenylquinazolin-3-yl)butanoate
SMILESCCOC(=O)C(C)(CCn1cnc2cc(-c3ccccc3)ccc2c1=O)S(C)(=O)=O
InChIInChI=1S/C22H24N2O5S/c1-4-29-21(26)22(2,30(3,27)28)12-13-24-15-23-19-14-17(10-11-18(19)20(24)25)16-8-6-5-7-9-16/h5-11,14-15H,4,12-13H2,1-3H3
InChIKeyUWYMCKACMAFMAI-UHFFFAOYSA-N
XLogP2.82
TPSA95.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 2-methyl-2-methylsulfonyl-4-(4-oxo-7-phenylquinazolin-3-yl)butanoate 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

7-(4-ethoxyphenyl)-3-[(3R)-5-hydroxy-3-methyl-3-methylsulfonyl-4-oxopentyl]quinazolin-4-one
CID 148650979
(2R)-N-hydroxy-2-methyl-4-[7-(4-methylphenyl)-4-oxoquinazolin-3-yl]-2-methylsulfonylbutanamide
CID 129217577
(2R)-4-[7-[4-(difluoromethyl)phenyl]-4-oxoquinazolin-3-yl]-N,2-dimethyl-2-methylsulfonylbutanamide
CID 159519288
(2R)-4-[7-(2-fluoro-4-methylphenyl)-4-oxoquinazolin-3-yl]-N,2-dimethyl-2-methylsulfonylbutanamide
CID 158972925
ethyl (2R)-2-methyl-2-methylsulfonyl-4-[6-oxo-4-[4-(triazol-2-yl)phenyl]pyrimidin-1-yl]butanoate
CID 152718785
3-[(3R)-5-hydroxy-3-methyl-3-methylsulfonyl-4-oxopentyl]-7-[4-(2-morpholin-4-ylethyl)phenyl]quinazolin-4-one
CID 160862881
N-hydroxy-2-methyl-2-methylsulfonyl-4-[7-[4-(morpholin-4-ylmethyl)phenyl]-4-oxoquinazolin-3-yl]butanamide
CID 118513641
(2R)-4-(7-bromo-6-fluoro-4-oxoquinazolin-3-yl)-2-methyl-2-methylsulfonylbutanoic acid
CID 129217770
ethyl 4-(4-hydroxy-2-oxo-1-pyridinyl)-2-methyl-2-methylsulfonylbutanoate
CID 67248478
ethyl 2-methyl-2-methylsulfonyl-4-(6-phenyl-3-pyridinyl)butanoate
CID 170986767
(2S)-4-[7-[4-[[cyclopropyl(methyl)amino]methyl]-3-fluorophenyl]-4-oxoquinazolin-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 160620475
6-fluoro-7-[4-(2-hydroxyethyl)phenyl]-3-[(3S)-3-methyl-3-methylsulfonyl-4-oxohexyl]quinazolin-4-one
CID 159304961

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-2-methylsulfonyl-4-(4-oxo-7-phenylquinazolin-3-yl)butanoate?
The IUPAC name of ethyl 2-methyl-2-methylsulfonyl-4-(4-oxo-7-phenylquinazolin-3-yl)butanoate (CID 140814384) is ethyl 2-methyl-2-methylsulfonyl-4-(4-oxo-7-phenylquinazolin-3-yl)butanoate.
What is the SMILES notation for ethyl 2-methyl-2-methylsulfonyl-4-(4-oxo-7-phenylquinazolin-3-yl)butanoate?
The canonical SMILES for ethyl 2-methyl-2-methylsulfonyl-4-(4-oxo-7-phenylquinazolin-3-yl)butanoate is CCOC(=O)C(C)(CCn1cnc2cc(-c3ccccc3)ccc2c1=O)S(C)(=O)=O.
What is the InChIKey of ethyl 2-methyl-2-methylsulfonyl-4-(4-oxo-7-phenylquinazolin-3-yl)butanoate?
The InChIKey is UWYMCKACMAFMAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O5S/c1-4-29-21(26)22(2,30(3,27)28)12-13-24-15-23-19-14-17(10-11-18(19)20(24)25)16-8-6-5-7-9-16/h5-11,14-15H,4,12-13H2,1-3H3.
What are the key properties of ethyl 2-methyl-2-methylsulfonyl-4-(4-oxo-7-phenylquinazolin-3-yl)butanoate?
ethyl 2-methyl-2-methylsulfonyl-4-(4-oxo-7-phenylquinazolin-3-yl)butanoate has a molecular weight of 428.51 g/mol, XLogP of 2.82, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-2-methylsulfonyl-4-(4-oxo-7-phenylquinazolin-3-yl)butanoate is sourced from PubChem (CID 140814384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).