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

C9H7ClN2O2S — CID 59590526

IUPACethyl 2-chlorothieno[3,2-d]pyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(Cl)nc2ccsc12
InChIInChI=1S/C9H7ClN2O2S/c1-2-14-8(13)6-7-5(3-4-15-7)11-9(10)12-6/h3-4H,2H2,1H3
InChIKeyCBZDCLKMFFKYCC-UHFFFAOYSA-N
MW242.69 g/mol
LogP2.52
Rot. Bonds2

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

ethyl 2-chlorothieno[3,2-d]pyrimidine-4-carboxylate (PubChem CID 59590526) has the molecular formula C9H7ClN2O2S and a molecular weight of 242.69 g/mol. Its IUPAC name is ethyl 2-chlorothieno[3,2-d]pyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-chlorothieno[3,2-d]pyrimidine-4-carboxylate
PubChem CID59590526
Molecular FormulaC9H7ClN2O2S
Molecular Weight242.69 g/mol
Exact Mass241.99
IUPAC Nameethyl 2-chlorothieno[3,2-d]pyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(Cl)nc2ccsc12
InChIInChI=1S/C9H7ClN2O2S/c1-2-14-8(13)6-7-5(3-4-15-7)11-9(10)12-6/h3-4H,2H2,1H3
InChIKeyCBZDCLKMFFKYCC-UHFFFAOYSA-N
XLogP2.52
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.69
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-chlorothieno[3,2-d]pyrimidine-4-carboxylate?
The IUPAC name of ethyl 2-chlorothieno[3,2-d]pyrimidine-4-carboxylate (CID 59590526) is ethyl 2-chlorothieno[3,2-d]pyrimidine-4-carboxylate.
What is the SMILES notation for ethyl 2-chlorothieno[3,2-d]pyrimidine-4-carboxylate?
The canonical SMILES for ethyl 2-chlorothieno[3,2-d]pyrimidine-4-carboxylate is CCOC(=O)c1nc(Cl)nc2ccsc12.
What is the InChIKey of ethyl 2-chlorothieno[3,2-d]pyrimidine-4-carboxylate?
The InChIKey is CBZDCLKMFFKYCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN2O2S/c1-2-14-8(13)6-7-5(3-4-15-7)11-9(10)12-6/h3-4H,2H2,1H3.
What are the key properties of ethyl 2-chlorothieno[3,2-d]pyrimidine-4-carboxylate?
ethyl 2-chlorothieno[3,2-d]pyrimidine-4-carboxylate has a molecular weight of 242.69 g/mol, XLogP of 2.52, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chlorothieno[3,2-d]pyrimidine-4-carboxylate is sourced from PubChem (CID 59590526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).