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

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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).