2-methyl-2-[4-[3-(2-methyl-4-oxoquinazolin-3-yl)propoxy]phenyl]sulfanylpropanoic acid

C22H24N2O4S — CID 59723825

IUPAC2-methyl-2-[4-[3-(2-methyl-4-oxoquinazolin-3-yl)propoxy]phenyl]sulfanylpropanoic acid
SMILESCc1nc2ccccc2c(=O)n1CCCOc1ccc(SC(C)(C)C(=O)O)cc1
InChIInChI=1S/C22H24N2O4S/c1-15-23-19-8-5-4-7-18(19)20(25)24(15)13-6-14-28-16-9-11-17(12-10-16)29-22(2,3)21(26)27/h4-5,7-12H,6,13-14H2,1-3H3,(H,26,27)
InChIKeyWWUZVJCNXXJEOU-UHFFFAOYSA-N
MW412.51 g/mol
LogP4.13
Rot. Bonds8

About 2-methyl-2-[4-[3-(2-methyl-4-oxoquinazolin-3-yl)propoxy]phenyl]sulfanylpropanoic acid

2-methyl-2-[4-[3-(2-methyl-4-oxoquinazolin-3-yl)propoxy]phenyl]sulfanylpropanoic acid (PubChem CID 59723825) has the molecular formula C22H24N2O4S and a molecular weight of 412.51 g/mol. Its IUPAC name is 2-methyl-2-[4-[3-(2-methyl-4-oxoquinazolin-3-yl)propoxy]phenyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-methyl-2-[4-[3-(2-methyl-4-oxoquinazolin-3-yl)propoxy]phenyl]sulfanylpropanoic acid
PubChem CID59723825
Molecular FormulaC22H24N2O4S
Molecular Weight412.51 g/mol
Exact Mass412.15
IUPAC Name2-methyl-2-[4-[3-(2-methyl-4-oxoquinazolin-3-yl)propoxy]phenyl]sulfanylpropanoic acid
SMILESCc1nc2ccccc2c(=O)n1CCCOc1ccc(SC(C)(C)C(=O)O)cc1
InChIInChI=1S/C22H24N2O4S/c1-15-23-19-8-5-4-7-18(19)20(25)24(15)13-6-14-28-16-9-11-17(12-10-16)29-22(2,3)21(26)27/h4-5,7-12H,6,13-14H2,1-3H3,(H,26,27)
InChIKeyWWUZVJCNXXJEOU-UHFFFAOYSA-N
XLogP4.13
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-methyl-2-[4-[3-(2-methyl-4-oxoquinazolin-3-yl)propoxy]phenyl]sulfanylpropanoic acid 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-methyl-2-[4-[3-(2-methyl-4-oxoquinazolin-3-yl)propoxy]phenyl]sulfanylbutanoic acid
CID 59723890
3-(2-methyl-4-oxoquinazolin-3-yl)propyl 2-(4-chlorophenyl)sulfanylacetate
CID 30339679
3-(2-methyl-4-oxoquinazolin-3-yl)propyl 2-(4-methoxyphenyl)acetate
CID 30339575
2-methyl-2-[4-[3-(4-oxo-2-propylquinazolin-3-yl)propylamino]phenyl]sulfanylpropanoic acid
CID 59723845
N-tert-butyl-4-(2-methyl-4-oxoquinazolin-3-yl)butanamide
CID 54672499
2-methyl-3-[3-(methylamino)propyl]quinazolin-4-one
CID 30370658
methyl 2-[(2-methyl-4-oxoquinazolin-3-yl)methylsulfanyl]acetate
CID 21004517
ethyl 3-[4-[2-(2-methyl-4-oxoquinazolin-3-yl)ethoxy]phenyl]-2-phenoxypropanoate
CID 54415396
(2-methyl-4-oxoquinazolin-3-yl) 4-butoxybenzoate
CID 6737947
3-[5-(4-ethoxyphenoxy)pentyl]-2-(4-methoxyphenyl)quinazolin-4-one
CID 2010216
2-imino-3-[[4-[2-(2-methyl-4-oxoquinazolin-3-yl)ethoxy]phenyl]methyl]-1,3-thiazolidin-4-one
CID 139914947
2-(2-methyl-4-oxoquinazolin-3-yl)acetate
CID 6971388

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-[3-(2-methyl-4-oxoquinazolin-3-yl)propoxy]phenyl]sulfanylpropanoic acid?
The IUPAC name of 2-methyl-2-[4-[3-(2-methyl-4-oxoquinazolin-3-yl)propoxy]phenyl]sulfanylpropanoic acid (CID 59723825) is 2-methyl-2-[4-[3-(2-methyl-4-oxoquinazolin-3-yl)propoxy]phenyl]sulfanylpropanoic acid.
What is the SMILES notation for 2-methyl-2-[4-[3-(2-methyl-4-oxoquinazolin-3-yl)propoxy]phenyl]sulfanylpropanoic acid?
The canonical SMILES for 2-methyl-2-[4-[3-(2-methyl-4-oxoquinazolin-3-yl)propoxy]phenyl]sulfanylpropanoic acid is Cc1nc2ccccc2c(=O)n1CCCOc1ccc(SC(C)(C)C(=O)O)cc1.
What is the InChIKey of 2-methyl-2-[4-[3-(2-methyl-4-oxoquinazolin-3-yl)propoxy]phenyl]sulfanylpropanoic acid?
The InChIKey is WWUZVJCNXXJEOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4S/c1-15-23-19-8-5-4-7-18(19)20(25)24(15)13-6-14-28-16-9-11-17(12-10-16)29-22(2,3)21(26)27/h4-5,7-12H,6,13-14H2,1-3H3,(H,26,27).
What are the key properties of 2-methyl-2-[4-[3-(2-methyl-4-oxoquinazolin-3-yl)propoxy]phenyl]sulfanylpropanoic acid?
2-methyl-2-[4-[3-(2-methyl-4-oxoquinazolin-3-yl)propoxy]phenyl]sulfanylpropanoic acid has a molecular weight of 412.51 g/mol, XLogP of 4.13, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-[3-(2-methyl-4-oxoquinazolin-3-yl)propoxy]phenyl]sulfanylpropanoic acid is sourced from PubChem (CID 59723825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).