ethyl 3,5-dichloro-4-thieno[2,3-d]pyrimidin-4-yloxybenzoate

C15H10Cl2N2O3S — CID 4830116

IUPACethyl 3,5-dichloro-4-thieno[2,3-d]pyrimidin-4-yloxybenzoate
SMILESCCOC(=O)c1cc(Cl)c(Oc2ncnc3sccc23)c(Cl)c1
InChIInChI=1S/C15H10Cl2N2O3S/c1-2-21-15(20)8-5-10(16)12(11(17)6-8)22-13-9-3-4-23-14(9)19-7-18-13/h3-7H,2H2,1H3
InChIKeyVDOJJPLLHGVYON-UHFFFAOYSA-N
MW369.23 g/mol
LogP4.97
Rot. Bonds4

About ethyl 3,5-dichloro-4-thieno[2,3-d]pyrimidin-4-yloxybenzoate

ethyl 3,5-dichloro-4-thieno[2,3-d]pyrimidin-4-yloxybenzoate (PubChem CID 4830116) has the molecular formula C15H10Cl2N2O3S and a molecular weight of 369.23 g/mol. Its IUPAC name is ethyl 3,5-dichloro-4-thieno[2,3-d]pyrimidin-4-yloxybenzoate.

Molecular Properties

Compound Nameethyl 3,5-dichloro-4-thieno[2,3-d]pyrimidin-4-yloxybenzoate
PubChem CID4830116
Molecular FormulaC15H10Cl2N2O3S
Molecular Weight369.23 g/mol
Exact Mass367.98
IUPAC Nameethyl 3,5-dichloro-4-thieno[2,3-d]pyrimidin-4-yloxybenzoate
SMILESCCOC(=O)c1cc(Cl)c(Oc2ncnc3sccc23)c(Cl)c1
InChIInChI=1S/C15H10Cl2N2O3S/c1-2-21-15(20)8-5-10(16)12(11(17)6-8)22-13-9-3-4-23-14(9)19-7-18-13/h3-7H,2H2,1H3
InChIKeyVDOJJPLLHGVYON-UHFFFAOYSA-N
XLogP4.97
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.23
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3,5-dichloro-4-thieno[2,3-d]pyrimidin-4-yloxybenzoate?
The IUPAC name of ethyl 3,5-dichloro-4-thieno[2,3-d]pyrimidin-4-yloxybenzoate (CID 4830116) is ethyl 3,5-dichloro-4-thieno[2,3-d]pyrimidin-4-yloxybenzoate.
What is the SMILES notation for ethyl 3,5-dichloro-4-thieno[2,3-d]pyrimidin-4-yloxybenzoate?
The canonical SMILES for ethyl 3,5-dichloro-4-thieno[2,3-d]pyrimidin-4-yloxybenzoate is CCOC(=O)c1cc(Cl)c(Oc2ncnc3sccc23)c(Cl)c1.
What is the InChIKey of ethyl 3,5-dichloro-4-thieno[2,3-d]pyrimidin-4-yloxybenzoate?
The InChIKey is VDOJJPLLHGVYON-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Cl2N2O3S/c1-2-21-15(20)8-5-10(16)12(11(17)6-8)22-13-9-3-4-23-14(9)19-7-18-13/h3-7H,2H2,1H3.
What are the key properties of ethyl 3,5-dichloro-4-thieno[2,3-d]pyrimidin-4-yloxybenzoate?
ethyl 3,5-dichloro-4-thieno[2,3-d]pyrimidin-4-yloxybenzoate has a molecular weight of 369.23 g/mol, XLogP of 4.97, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,5-dichloro-4-thieno[2,3-d]pyrimidin-4-yloxybenzoate is sourced from PubChem (CID 4830116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).