methyl 2-[[2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]acetate

C21H21N3O4S — CID 7843946

IUPACmethyl 2-[[2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]acetate
SMILESCOC(=O)CNC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(C)cc1C
InChIInChI=1S/C21H21N3O4S/c1-13-8-9-17(14(2)10-13)24-20(27)15-6-4-5-7-16(15)23-21(24)29-12-18(25)22-11-19(26)28-3/h4-10H,11-12H2,1-3H3,(H,22,25)
InChIKeyALXBBDGTVDYQTF-UHFFFAOYSA-N
MW411.48 g/mol
LogP2.38
Rot. Bonds6

About methyl 2-[[2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]acetate

methyl 2-[[2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]acetate (PubChem CID 7843946) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is methyl 2-[[2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]acetate
PubChem CID7843946
Molecular FormulaC21H21N3O4S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC Namemethyl 2-[[2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]acetate
SMILESCOC(=O)CNC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(C)cc1C
InChIInChI=1S/C21H21N3O4S/c1-13-8-9-17(14(2)10-13)24-20(27)15-6-4-5-7-16(15)23-21(24)29-12-18(25)22-11-19(26)28-3/h4-10H,11-12H2,1-3H3,(H,22,25)
InChIKeyALXBBDGTVDYQTF-UHFFFAOYSA-N
XLogP2.38
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]acetate with MolForge

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Related Compounds

2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide
CID 2583905
2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]acetamide
CID 2385342
methyl 2-[[2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]acetate
CID 7853603
2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 41408653
methyl 2-[[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetyl]amino]acetate
CID 18074079
2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-propan-2-ylacetamide
CID 2583903
2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 2652379
propan-2-yl 2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetate
CID 8857952
2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methylpropylcarbamoyl)acetamide
CID 16531286
2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-dimethylacetamide
CID 8857939
N-[(1R)-1-cyclopropylethyl]-2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 9491833
N-(cyclopropylcarbamoyl)-2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 41408569

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]acetate?
The IUPAC name of methyl 2-[[2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]acetate (CID 7843946) is methyl 2-[[2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]acetate.
What is the SMILES notation for methyl 2-[[2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]acetate?
The canonical SMILES for methyl 2-[[2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]acetate is COC(=O)CNC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(C)cc1C.
What is the InChIKey of methyl 2-[[2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]acetate?
The InChIKey is ALXBBDGTVDYQTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4S/c1-13-8-9-17(14(2)10-13)24-20(27)15-6-4-5-7-16(15)23-21(24)29-12-18(25)22-11-19(26)28-3/h4-10H,11-12H2,1-3H3,(H,22,25).
What are the key properties of methyl 2-[[2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]acetate?
methyl 2-[[2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]acetate has a molecular weight of 411.48 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]acetate is sourced from PubChem (CID 7843946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).