ethyl thieno[3,2-d]pyrimidine-4-carboxylate

C9H8N2O2S — CID 122705955

IUPACethyl thieno[3,2-d]pyrimidine-4-carboxylate
SMILESCCOC(=O)c1ncnc2ccsc12
InChIInChI=1S/C9H8N2O2S/c1-2-13-9(12)7-8-6(3-4-14-8)10-5-11-7/h3-5H,2H2,1H3
InChIKeyBNWHXQVJCWDUEX-UHFFFAOYSA-N
MW208.24 g/mol
LogP1.87
Rot. Bonds2

About ethyl thieno[3,2-d]pyrimidine-4-carboxylate

ethyl thieno[3,2-d]pyrimidine-4-carboxylate (PubChem CID 122705955) has the molecular formula C9H8N2O2S and a molecular weight of 208.24 g/mol. Its IUPAC name is ethyl thieno[3,2-d]pyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethyl thieno[3,2-d]pyrimidine-4-carboxylate
PubChem CID122705955
Molecular FormulaC9H8N2O2S
Molecular Weight208.24 g/mol
Exact Mass208.03
IUPAC Nameethyl thieno[3,2-d]pyrimidine-4-carboxylate
SMILESCCOC(=O)c1ncnc2ccsc12
InChIInChI=1S/C9H8N2O2S/c1-2-13-9(12)7-8-6(3-4-14-8)10-5-11-7/h3-5H,2H2,1H3
InChIKeyBNWHXQVJCWDUEX-UHFFFAOYSA-N
XLogP1.87
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.24
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl thieno[3,2-d]pyrimidine-4-carboxylate?
The IUPAC name of ethyl thieno[3,2-d]pyrimidine-4-carboxylate (CID 122705955) is ethyl thieno[3,2-d]pyrimidine-4-carboxylate.
What is the SMILES notation for ethyl thieno[3,2-d]pyrimidine-4-carboxylate?
The canonical SMILES for ethyl thieno[3,2-d]pyrimidine-4-carboxylate is CCOC(=O)c1ncnc2ccsc12.
What is the InChIKey of ethyl thieno[3,2-d]pyrimidine-4-carboxylate?
The InChIKey is BNWHXQVJCWDUEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O2S/c1-2-13-9(12)7-8-6(3-4-14-8)10-5-11-7/h3-5H,2H2,1H3.
What are the key properties of ethyl thieno[3,2-d]pyrimidine-4-carboxylate?
ethyl thieno[3,2-d]pyrimidine-4-carboxylate has a molecular weight of 208.24 g/mol, XLogP of 1.87, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl thieno[3,2-d]pyrimidine-4-carboxylate is sourced from PubChem (CID 122705955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).