ethyl 4-(3-fluorophenoxy)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

C16H13FN2O3S — CID 20963310

IUPACethyl 4-(3-fluorophenoxy)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2ncnc(Oc3cccc(F)c3)c2c1C
InChIInChI=1S/C16H13FN2O3S/c1-3-21-16(20)13-9(2)12-14(18-8-19-15(12)23-13)22-11-6-4-5-10(17)7-11/h4-8H,3H2,1-2H3
InChIKeyITIRYZDKVWFDOS-UHFFFAOYSA-N
MW332.36 g/mol
LogP4.11
Rot. Bonds4

About ethyl 4-(3-fluorophenoxy)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

ethyl 4-(3-fluorophenoxy)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 20963310) has the molecular formula C16H13FN2O3S and a molecular weight of 332.36 g/mol. Its IUPAC name is ethyl 4-(3-fluorophenoxy)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3-fluorophenoxy)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID20963310
Molecular FormulaC16H13FN2O3S
Molecular Weight332.36 g/mol
Exact Mass332.06
IUPAC Nameethyl 4-(3-fluorophenoxy)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2ncnc(Oc3cccc(F)c3)c2c1C
InChIInChI=1S/C16H13FN2O3S/c1-3-21-16(20)13-9(2)12-14(18-8-19-15(12)23-13)22-11-6-4-5-10(17)7-11/h4-8H,3H2,1-2H3
InChIKeyITIRYZDKVWFDOS-UHFFFAOYSA-N
XLogP4.11
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-fluorophenoxy)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 4-(3-fluorophenoxy)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (CID 20963310) is ethyl 4-(3-fluorophenoxy)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 4-(3-fluorophenoxy)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 4-(3-fluorophenoxy)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2ncnc(Oc3cccc(F)c3)c2c1C.
What is the InChIKey of ethyl 4-(3-fluorophenoxy)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is ITIRYZDKVWFDOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2O3S/c1-3-21-16(20)13-9(2)12-14(18-8-19-15(12)23-13)22-11-6-4-5-10(17)7-11/h4-8H,3H2,1-2H3.
What are the key properties of ethyl 4-(3-fluorophenoxy)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 4-(3-fluorophenoxy)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 332.36 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-fluorophenoxy)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 20963310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).