ethyl 4-amino-5-methyl-2-[[4-(2-oxopyrrolidin-1-yl)benzoyl]oxymethyl]thieno[2,3-d]pyrimidine-6-carboxylate

C22H22N4O5S — CID 24557971

IUPACethyl 4-amino-5-methyl-2-[[4-(2-oxopyrrolidin-1-yl)benzoyl]oxymethyl]thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(COC(=O)c3ccc(N4CCCC4=O)cc3)nc(N)c2c1C
InChIInChI=1S/C22H22N4O5S/c1-3-30-22(29)18-12(2)17-19(23)24-15(25-20(17)32-18)11-31-21(28)13-6-8-14(9-7-13)26-10-4-5-16(26)27/h6-9H,3-5,10-11H2,1-2H3,(H2,23,24,25)
InChIKeyYBDZWCRRTAOSBG-UHFFFAOYSA-N
MW454.51 g/mol
LogP3.24
Rot. Bonds6

About ethyl 4-amino-5-methyl-2-[[4-(2-oxopyrrolidin-1-yl)benzoyl]oxymethyl]thieno[2,3-d]pyrimidine-6-carboxylate

ethyl 4-amino-5-methyl-2-[[4-(2-oxopyrrolidin-1-yl)benzoyl]oxymethyl]thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 24557971) has the molecular formula C22H22N4O5S and a molecular weight of 454.51 g/mol. Its IUPAC name is ethyl 4-amino-5-methyl-2-[[4-(2-oxopyrrolidin-1-yl)benzoyl]oxymethyl]thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-5-methyl-2-[[4-(2-oxopyrrolidin-1-yl)benzoyl]oxymethyl]thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID24557971
Molecular FormulaC22H22N4O5S
Molecular Weight454.51 g/mol
Exact Mass454.13
IUPAC Nameethyl 4-amino-5-methyl-2-[[4-(2-oxopyrrolidin-1-yl)benzoyl]oxymethyl]thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(COC(=O)c3ccc(N4CCCC4=O)cc3)nc(N)c2c1C
InChIInChI=1S/C22H22N4O5S/c1-3-30-22(29)18-12(2)17-19(23)24-15(25-20(17)32-18)11-31-21(28)13-6-8-14(9-7-13)26-10-4-5-16(26)27/h6-9H,3-5,10-11H2,1-2H3,(H2,23,24,25)
InChIKeyYBDZWCRRTAOSBG-UHFFFAOYSA-N
XLogP3.24
TPSA124.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.51
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 4-amino-5-methyl-2-[[4-(2-oxopyrrolidin-1-yl)benzoyl]oxymethyl]thieno[2,3-d]pyrimidine-6-carboxylate with MolForge

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Related Compounds

ethyl 4-(2-oxoazepan-1-yl)benzoate
CID 168817150
ethyl 4-amino-2-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyloxymethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 46658129
ethyl 4-amino-2-[(2-cyclopentylacetyl)oxymethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 55458663
ethyl 3-methyl-5-[[4-(2-oxopyrrolidin-1-yl)benzoyl]amino]thiophene-2-carboxylate
CID 51146237
ethyl 4-amino-5-methyl-2-[(2-naphthalen-1-ylacetyl)oxymethyl]thieno[2,3-d]pyrimidine-6-carboxylate
CID 25315502
ethyl 4-amino-2-[[2-(2-hydroxyethylamino)benzoyl]oxymethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 55458567
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-(3,5-dimethylphenoxy)acetyl]oxymethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 24557460
ethyl 4-amino-2-[2-(4-bromophenoxy)propanoyloxymethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 55458437
ethyl 4-amino-2-[[2-(3,4-dimethylphenoxy)acetyl]oxymethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 24557476
(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 4-carbamoylbenzoate
CID 27922917
ethyl 4-amino-5-methyl-2-[3-(2-methylphenoxy)propanoyloxymethyl]thieno[2,3-d]pyrimidine-6-carboxylate
CID 24557540

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-5-methyl-2-[[4-(2-oxopyrrolidin-1-yl)benzoyl]oxymethyl]thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 4-amino-5-methyl-2-[[4-(2-oxopyrrolidin-1-yl)benzoyl]oxymethyl]thieno[2,3-d]pyrimidine-6-carboxylate (CID 24557971) is ethyl 4-amino-5-methyl-2-[[4-(2-oxopyrrolidin-1-yl)benzoyl]oxymethyl]thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 4-amino-5-methyl-2-[[4-(2-oxopyrrolidin-1-yl)benzoyl]oxymethyl]thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 4-amino-5-methyl-2-[[4-(2-oxopyrrolidin-1-yl)benzoyl]oxymethyl]thieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2nc(COC(=O)c3ccc(N4CCCC4=O)cc3)nc(N)c2c1C.
What is the InChIKey of ethyl 4-amino-5-methyl-2-[[4-(2-oxopyrrolidin-1-yl)benzoyl]oxymethyl]thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is YBDZWCRRTAOSBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O5S/c1-3-30-22(29)18-12(2)17-19(23)24-15(25-20(17)32-18)11-31-21(28)13-6-8-14(9-7-13)26-10-4-5-16(26)27/h6-9H,3-5,10-11H2,1-2H3,(H2,23,24,25).
What are the key properties of ethyl 4-amino-5-methyl-2-[[4-(2-oxopyrrolidin-1-yl)benzoyl]oxymethyl]thieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 4-amino-5-methyl-2-[[4-(2-oxopyrrolidin-1-yl)benzoyl]oxymethyl]thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 454.51 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-5-methyl-2-[[4-(2-oxopyrrolidin-1-yl)benzoyl]oxymethyl]thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 24557971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).