ethyl 2-amino-4-(2-methyl-4-prop-2-enoxyphenyl)thieno[2,3-d]pyrimidine-6-carboxylate

C19H19N3O3S — CID 59519167

IUPACethyl 2-amino-4-(2-methyl-4-prop-2-enoxyphenyl)thieno[2,3-d]pyrimidine-6-carboxylate
SMILESC=CCOc1ccc(-c2nc(N)nc3sc(C(=O)OCC)cc23)c(C)c1
InChIInChI=1S/C19H19N3O3S/c1-4-8-25-12-6-7-13(11(3)9-12)16-14-10-15(18(23)24-5-2)26-17(14)22-19(20)21-16/h4,6-7,9-10H,1,5,8H2,2-3H3,(H2,20,21,22)
InChIKeyLJSLDEUYBBZOIO-UHFFFAOYSA-N
MW369.45 g/mol
LogP3.99
Rot. Bonds6

About ethyl 2-amino-4-(2-methyl-4-prop-2-enoxyphenyl)thieno[2,3-d]pyrimidine-6-carboxylate

ethyl 2-amino-4-(2-methyl-4-prop-2-enoxyphenyl)thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 59519167) has the molecular formula C19H19N3O3S and a molecular weight of 369.45 g/mol. Its IUPAC name is ethyl 2-amino-4-(2-methyl-4-prop-2-enoxyphenyl)thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-4-(2-methyl-4-prop-2-enoxyphenyl)thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID59519167
Molecular FormulaC19H19N3O3S
Molecular Weight369.45 g/mol
Exact Mass369.11
IUPAC Nameethyl 2-amino-4-(2-methyl-4-prop-2-enoxyphenyl)thieno[2,3-d]pyrimidine-6-carboxylate
SMILESC=CCOc1ccc(-c2nc(N)nc3sc(C(=O)OCC)cc23)c(C)c1
InChIInChI=1S/C19H19N3O3S/c1-4-8-25-12-6-7-13(11(3)9-12)16-14-10-15(18(23)24-5-2)26-17(14)22-19(20)21-16/h4,6-7,9-10H,1,5,8H2,2-3H3,(H2,20,21,22)
InChIKeyLJSLDEUYBBZOIO-UHFFFAOYSA-N
XLogP3.99
TPSA87.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-4-(2-methyl-4-prop-2-enoxyphenyl)thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 2-amino-4-(2-methyl-4-prop-2-enoxyphenyl)thieno[2,3-d]pyrimidine-6-carboxylate (CID 59519167) is ethyl 2-amino-4-(2-methyl-4-prop-2-enoxyphenyl)thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 2-amino-4-(2-methyl-4-prop-2-enoxyphenyl)thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 2-amino-4-(2-methyl-4-prop-2-enoxyphenyl)thieno[2,3-d]pyrimidine-6-carboxylate is C=CCOc1ccc(-c2nc(N)nc3sc(C(=O)OCC)cc23)c(C)c1.
What is the InChIKey of ethyl 2-amino-4-(2-methyl-4-prop-2-enoxyphenyl)thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is LJSLDEUYBBZOIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3S/c1-4-8-25-12-6-7-13(11(3)9-12)16-14-10-15(18(23)24-5-2)26-17(14)22-19(20)21-16/h4,6-7,9-10H,1,5,8H2,2-3H3,(H2,20,21,22).
What are the key properties of ethyl 2-amino-4-(2-methyl-4-prop-2-enoxyphenyl)thieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 2-amino-4-(2-methyl-4-prop-2-enoxyphenyl)thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 369.45 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-4-(2-methyl-4-prop-2-enoxyphenyl)thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 59519167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).