ethyl 2-amino-4-[(E)-3,3-dimethylbut-1-enyl]thieno[2,3-d]pyrimidine-6-carboxylate

C15H19N3O2S — CID 59519265

IUPACethyl 2-amino-4-[(E)-3,3-dimethylbut-1-enyl]thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1cc2c(/C=C/C(C)(C)C)nc(N)nc2s1
InChIInChI=1S/C15H19N3O2S/c1-5-20-13(19)11-8-9-10(6-7-15(2,3)4)17-14(16)18-12(9)21-11/h6-8H,5H2,1-4H3,(H2,16,17,18)/b7-6+
InChIKeyONPHIEZRHINHTL-VOTSOKGWSA-N
MW305.40 g/mol
LogP3.51
Rot. Bonds3

About ethyl 2-amino-4-[(E)-3,3-dimethylbut-1-enyl]thieno[2,3-d]pyrimidine-6-carboxylate

ethyl 2-amino-4-[(E)-3,3-dimethylbut-1-enyl]thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 59519265) has the molecular formula C15H19N3O2S and a molecular weight of 305.40 g/mol. Its IUPAC name is ethyl 2-amino-4-[(E)-3,3-dimethylbut-1-enyl]thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-4-[(E)-3,3-dimethylbut-1-enyl]thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID59519265
Molecular FormulaC15H19N3O2S
Molecular Weight305.40 g/mol
Exact Mass305.12
IUPAC Nameethyl 2-amino-4-[(E)-3,3-dimethylbut-1-enyl]thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1cc2c(/C=C/C(C)(C)C)nc(N)nc2s1
InChIInChI=1S/C15H19N3O2S/c1-5-20-13(19)11-8-9-10(6-7-15(2,3)4)17-14(16)18-12(9)21-11/h6-8H,5H2,1-4H3,(H2,16,17,18)/b7-6+
InChIKeyONPHIEZRHINHTL-VOTSOKGWSA-N
XLogP3.51
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-4-[(E)-3,3-dimethylbut-1-enyl]thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 2-amino-4-[(E)-3,3-dimethylbut-1-enyl]thieno[2,3-d]pyrimidine-6-carboxylate (CID 59519265) is ethyl 2-amino-4-[(E)-3,3-dimethylbut-1-enyl]thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 2-amino-4-[(E)-3,3-dimethylbut-1-enyl]thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 2-amino-4-[(E)-3,3-dimethylbut-1-enyl]thieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1cc2c(/C=C/C(C)(C)C)nc(N)nc2s1.
What is the InChIKey of ethyl 2-amino-4-[(E)-3,3-dimethylbut-1-enyl]thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is ONPHIEZRHINHTL-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H19N3O2S/c1-5-20-13(19)11-8-9-10(6-7-15(2,3)4)17-14(16)18-12(9)21-11/h6-8H,5H2,1-4H3,(H2,16,17,18)/b7-6+.
What are the key properties of ethyl 2-amino-4-[(E)-3,3-dimethylbut-1-enyl]thieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 2-amino-4-[(E)-3,3-dimethylbut-1-enyl]thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 305.40 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-4-[(E)-3,3-dimethylbut-1-enyl]thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 59519265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).