ethyl 4-amino-2-[[2-(3,4-dimethylphenoxy)acetyl]oxymethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

C21H23N3O5S — CID 24557476

IUPACethyl 4-amino-2-[[2-(3,4-dimethylphenoxy)acetyl]oxymethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(COC(=O)COc3ccc(C)c(C)c3)nc(N)c2c1C
InChIInChI=1S/C21H23N3O5S/c1-5-27-21(26)18-13(4)17-19(22)23-15(24-20(17)30-18)9-29-16(25)10-28-14-7-6-11(2)12(3)8-14/h6-8H,5,9-10H2,1-4H3,(H2,22,23,24)
InChIKeyXJOMEFCBLBHMHK-UHFFFAOYSA-N
MW429.50 g/mol
LogP3.50
Rot. Bonds7

About ethyl 4-amino-2-[[2-(3,4-dimethylphenoxy)acetyl]oxymethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

ethyl 4-amino-2-[[2-(3,4-dimethylphenoxy)acetyl]oxymethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 24557476) has the molecular formula C21H23N3O5S and a molecular weight of 429.50 g/mol. Its IUPAC name is ethyl 4-amino-2-[[2-(3,4-dimethylphenoxy)acetyl]oxymethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-2-[[2-(3,4-dimethylphenoxy)acetyl]oxymethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID24557476
Molecular FormulaC21H23N3O5S
Molecular Weight429.50 g/mol
Exact Mass429.14
IUPAC Nameethyl 4-amino-2-[[2-(3,4-dimethylphenoxy)acetyl]oxymethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(COC(=O)COc3ccc(C)c(C)c3)nc(N)c2c1C
InChIInChI=1S/C21H23N3O5S/c1-5-27-21(26)18-13(4)17-19(22)23-15(24-20(17)30-18)9-29-16(25)10-28-14-7-6-11(2)12(3)8-14/h6-8H,5,9-10H2,1-4H3,(H2,22,23,24)
InChIKeyXJOMEFCBLBHMHK-UHFFFAOYSA-N
XLogP3.50
TPSA113.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 4-amino-2-[[2-(3,4-dimethylphenoxy)acetyl]oxymethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate with MolForge

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Related Compounds

ethyl 4-amino-2-[[2-(3,5-dimethylphenoxy)acetyl]oxymethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 24557460
ethyl 4-amino-2-[[2-(2-fluorophenoxy)acetyl]oxymethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 24557545
ethyl 4-amino-5-methyl-2-[3-(2-methylphenoxy)propanoyloxymethyl]thieno[2,3-d]pyrimidine-6-carboxylate
CID 24557540
ethyl 4-amino-5-methyl-2-[(2-naphthalen-1-ylacetyl)oxymethyl]thieno[2,3-d]pyrimidine-6-carboxylate
CID 25315502
ethyl 4-amino-2-[(6-methoxy-2-methylquinoline-3-carbonyl)oxymethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 46687431
ethyl 4-amino-2-[2-(4-bromophenoxy)propanoyloxymethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 55458437
ethyl 4-amino-2-[(2-cyclopentylacetyl)oxymethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 55458663
ethyl 4-amino-2-[2-(3-chlorophenoxy)propanoyloxymethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 46658665
ethyl 4-amino-2-[[5-[(4-fluorophenoxy)methyl]furan-2-carbonyl]oxymethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 24557681
(3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)methyl 2-(4-ethoxyphenoxy)acetate
CID 42577053
ethyl 4-amino-2-[[2-(2-hydroxyethylamino)benzoyl]oxymethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 55458567
ethyl 4-amino-2-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyloxymethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 46658129

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-[[2-(3,4-dimethylphenoxy)acetyl]oxymethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 4-amino-2-[[2-(3,4-dimethylphenoxy)acetyl]oxymethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (CID 24557476) is ethyl 4-amino-2-[[2-(3,4-dimethylphenoxy)acetyl]oxymethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 4-amino-2-[[2-(3,4-dimethylphenoxy)acetyl]oxymethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 4-amino-2-[[2-(3,4-dimethylphenoxy)acetyl]oxymethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2nc(COC(=O)COc3ccc(C)c(C)c3)nc(N)c2c1C.
What is the InChIKey of ethyl 4-amino-2-[[2-(3,4-dimethylphenoxy)acetyl]oxymethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is XJOMEFCBLBHMHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5S/c1-5-27-21(26)18-13(4)17-19(22)23-15(24-20(17)30-18)9-29-16(25)10-28-14-7-6-11(2)12(3)8-14/h6-8H,5,9-10H2,1-4H3,(H2,22,23,24).
What are the key properties of ethyl 4-amino-2-[[2-(3,4-dimethylphenoxy)acetyl]oxymethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 4-amino-2-[[2-(3,4-dimethylphenoxy)acetyl]oxymethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 429.50 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-2-[[2-(3,4-dimethylphenoxy)acetyl]oxymethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 24557476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).