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

C23H21N3O4S — CID 25315502

IUPACethyl 4-amino-5-methyl-2-[(2-naphthalen-1-ylacetyl)oxymethyl]thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(COC(=O)Cc3cccc4ccccc34)nc(N)c2c1C
InChIInChI=1S/C23H21N3O4S/c1-3-29-23(28)20-13(2)19-21(24)25-17(26-22(19)31-20)12-30-18(27)11-15-9-6-8-14-7-4-5-10-16(14)15/h4-10H,3,11-12H2,1-2H3,(H2,24,25,26)
InChIKeyDSNZDHMDZJQHQJ-UHFFFAOYSA-N
MW435.51 g/mol
LogP4.20
Rot. Bonds6

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

ethyl 4-amino-5-methyl-2-[(2-naphthalen-1-ylacetyl)oxymethyl]thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 25315502) has the molecular formula C23H21N3O4S and a molecular weight of 435.51 g/mol. Its IUPAC name is ethyl 4-amino-5-methyl-2-[(2-naphthalen-1-ylacetyl)oxymethyl]thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-5-methyl-2-[(2-naphthalen-1-ylacetyl)oxymethyl]thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID25315502
Molecular FormulaC23H21N3O4S
Molecular Weight435.51 g/mol
Exact Mass435.13
IUPAC Nameethyl 4-amino-5-methyl-2-[(2-naphthalen-1-ylacetyl)oxymethyl]thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(COC(=O)Cc3cccc4ccccc34)nc(N)c2c1C
InChIInChI=1S/C23H21N3O4S/c1-3-29-23(28)20-13(2)19-21(24)25-17(26-22(19)31-20)12-30-18(27)11-15-9-6-8-14-7-4-5-10-16(14)15/h4-10H,3,11-12H2,1-2H3,(H2,24,25,26)
InChIKeyDSNZDHMDZJQHQJ-UHFFFAOYSA-N
XLogP4.20
TPSA104.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

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-2-[[2-(2-hydroxyethylamino)benzoyl]oxymethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 55458567
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-(3,4-dimethylphenoxy)acetyl]oxymethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 24557476
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-[[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]oxymethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 46684948
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-[(3-chloro-2-pyridinyl)sulfanylmethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 46693834
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-5-methyl-2-[(2-naphthalen-1-ylacetyl)oxymethyl]thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 4-amino-5-methyl-2-[(2-naphthalen-1-ylacetyl)oxymethyl]thieno[2,3-d]pyrimidine-6-carboxylate (CID 25315502) is ethyl 4-amino-5-methyl-2-[(2-naphthalen-1-ylacetyl)oxymethyl]thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 4-amino-5-methyl-2-[(2-naphthalen-1-ylacetyl)oxymethyl]thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 4-amino-5-methyl-2-[(2-naphthalen-1-ylacetyl)oxymethyl]thieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2nc(COC(=O)Cc3cccc4ccccc34)nc(N)c2c1C.
What is the InChIKey of ethyl 4-amino-5-methyl-2-[(2-naphthalen-1-ylacetyl)oxymethyl]thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is DSNZDHMDZJQHQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O4S/c1-3-29-23(28)20-13(2)19-21(24)25-17(26-22(19)31-20)12-30-18(27)11-15-9-6-8-14-7-4-5-10-16(14)15/h4-10H,3,11-12H2,1-2H3,(H2,24,25,26).
What are the key properties of ethyl 4-amino-5-methyl-2-[(2-naphthalen-1-ylacetyl)oxymethyl]thieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 4-amino-5-methyl-2-[(2-naphthalen-1-ylacetyl)oxymethyl]thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 435.51 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-5-methyl-2-[(2-naphthalen-1-ylacetyl)oxymethyl]thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 25315502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).