methyl 2-[[3-(2,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]methylamino]-4-methylsulfanylbutanoate

C23H27N3O5S — CID 4612133

IUPACmethyl 2-[[3-(2,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]methylamino]-4-methylsulfanylbutanoate
SMILESCOC(=O)C(CCSC)NCc1nc2ccccc2c(=O)n1-c1ccc(OC)cc1OC
InChIInChI=1S/C23H27N3O5S/c1-29-15-9-10-19(20(13-15)30-2)26-21(14-24-18(11-12-32-4)23(28)31-3)25-17-8-6-5-7-16(17)22(26)27/h5-10,13,18,24H,11-12,14H2,1-4H3
InChIKeyIKZYUBYELJSALK-UHFFFAOYSA-N
MW457.55 g/mol
LogP2.79
Rot. Bonds10

About methyl 2-[[3-(2,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]methylamino]-4-methylsulfanylbutanoate

methyl 2-[[3-(2,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]methylamino]-4-methylsulfanylbutanoate (PubChem CID 4612133) has the molecular formula C23H27N3O5S and a molecular weight of 457.55 g/mol. Its IUPAC name is methyl 2-[[3-(2,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]methylamino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl 2-[[3-(2,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]methylamino]-4-methylsulfanylbutanoate
PubChem CID4612133
Molecular FormulaC23H27N3O5S
Molecular Weight457.55 g/mol
Exact Mass457.17
IUPAC Namemethyl 2-[[3-(2,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]methylamino]-4-methylsulfanylbutanoate
SMILESCOC(=O)C(CCSC)NCc1nc2ccccc2c(=O)n1-c1ccc(OC)cc1OC
InChIInChI=1S/C23H27N3O5S/c1-29-15-9-10-19(20(13-15)30-2)26-21(14-24-18(11-12-32-4)23(28)31-3)25-17-8-6-5-7-16(17)22(26)27/h5-10,13,18,24H,11-12,14H2,1-4H3
InChIKeyIKZYUBYELJSALK-UHFFFAOYSA-N
XLogP2.79
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 2-[[3-(2,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]methylamino]-4-methylsulfanylbutanoate 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

methyl 2-[[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]methylamino]-4-methylsulfanylbutanoate
CID 3557960
methyl 2-[3-(2,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetate
CID 4826303
methyl (2R)-2-[3-(4-chloro-2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanoate
CID 7214507
N-(4-acetamidophenyl)-2-[3-(2,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 3487969
3-(2,4-dimethoxyphenyl)-1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-1-methylurea
CID 42722811
N-[[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]methyl]-1,3-benzodioxole-5-carboxamide
CID 66689329
methyl (2R)-2-[3-(4-methyl-3-oxoquinoxalin-2-yl)propanoylamino]-4-methylsulfanylbutanoate
CID 124661124
diethyl 2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanedioate
CID 3783114
2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 46629265
methyl 2-[2-(bromomethyl)-4-oxoquinazolin-3-yl]benzoate
CID 11349298
methyl (2R)-2-[[4-(4-methylquinolin-2-yl)piperazine-1-carbothioyl]amino]-4-methylsulfanylbutanoate
CID 51819691
2-[3-(4-chloro-2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 4815298

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-(2,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]methylamino]-4-methylsulfanylbutanoate?
The IUPAC name of methyl 2-[[3-(2,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]methylamino]-4-methylsulfanylbutanoate (CID 4612133) is methyl 2-[[3-(2,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]methylamino]-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl 2-[[3-(2,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]methylamino]-4-methylsulfanylbutanoate?
The canonical SMILES for methyl 2-[[3-(2,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]methylamino]-4-methylsulfanylbutanoate is COC(=O)C(CCSC)NCc1nc2ccccc2c(=O)n1-c1ccc(OC)cc1OC.
What is the InChIKey of methyl 2-[[3-(2,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]methylamino]-4-methylsulfanylbutanoate?
The InChIKey is IKZYUBYELJSALK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O5S/c1-29-15-9-10-19(20(13-15)30-2)26-21(14-24-18(11-12-32-4)23(28)31-3)25-17-8-6-5-7-16(17)22(26)27/h5-10,13,18,24H,11-12,14H2,1-4H3.
What are the key properties of methyl 2-[[3-(2,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]methylamino]-4-methylsulfanylbutanoate?
methyl 2-[[3-(2,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]methylamino]-4-methylsulfanylbutanoate has a molecular weight of 457.55 g/mol, XLogP of 2.79, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-(2,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]methylamino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 4612133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).