ethyl 7-(4-fluorophenyl)-2-methylsulfanylpyrrolo[2,3-d]pyrimidine-6-carboxylate

C16H14FN3O2S — CID 59643082

IUPACethyl 7-(4-fluorophenyl)-2-methylsulfanylpyrrolo[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1cc2cnc(SC)nc2n1-c1ccc(F)cc1
InChIInChI=1S/C16H14FN3O2S/c1-3-22-15(21)13-8-10-9-18-16(23-2)19-14(10)20(13)12-6-4-11(17)5-7-12/h4-9H,3H2,1-2H3
InChIKeyPWIBGVABJXJRNR-UHFFFAOYSA-N
MW331.37 g/mol
LogP3.46
Rot. Bonds4

About ethyl 7-(4-fluorophenyl)-2-methylsulfanylpyrrolo[2,3-d]pyrimidine-6-carboxylate

ethyl 7-(4-fluorophenyl)-2-methylsulfanylpyrrolo[2,3-d]pyrimidine-6-carboxylate (PubChem CID 59643082) has the molecular formula C16H14FN3O2S and a molecular weight of 331.37 g/mol. Its IUPAC name is ethyl 7-(4-fluorophenyl)-2-methylsulfanylpyrrolo[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 7-(4-fluorophenyl)-2-methylsulfanylpyrrolo[2,3-d]pyrimidine-6-carboxylate
PubChem CID59643082
Molecular FormulaC16H14FN3O2S
Molecular Weight331.37 g/mol
Exact Mass331.08
IUPAC Nameethyl 7-(4-fluorophenyl)-2-methylsulfanylpyrrolo[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1cc2cnc(SC)nc2n1-c1ccc(F)cc1
InChIInChI=1S/C16H14FN3O2S/c1-3-22-15(21)13-8-10-9-18-16(23-2)19-14(10)20(13)12-6-4-11(17)5-7-12/h4-9H,3H2,1-2H3
InChIKeyPWIBGVABJXJRNR-UHFFFAOYSA-N
XLogP3.46
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-(4-fluorophenyl)-2-methylsulfanylpyrrolo[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 7-(4-fluorophenyl)-2-methylsulfanylpyrrolo[2,3-d]pyrimidine-6-carboxylate (CID 59643082) is ethyl 7-(4-fluorophenyl)-2-methylsulfanylpyrrolo[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 7-(4-fluorophenyl)-2-methylsulfanylpyrrolo[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 7-(4-fluorophenyl)-2-methylsulfanylpyrrolo[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1cc2cnc(SC)nc2n1-c1ccc(F)cc1.
What is the InChIKey of ethyl 7-(4-fluorophenyl)-2-methylsulfanylpyrrolo[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is PWIBGVABJXJRNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3O2S/c1-3-22-15(21)13-8-10-9-18-16(23-2)19-14(10)20(13)12-6-4-11(17)5-7-12/h4-9H,3H2,1-2H3.
What are the key properties of ethyl 7-(4-fluorophenyl)-2-methylsulfanylpyrrolo[2,3-d]pyrimidine-6-carboxylate?
ethyl 7-(4-fluorophenyl)-2-methylsulfanylpyrrolo[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 331.37 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(4-fluorophenyl)-2-methylsulfanylpyrrolo[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 59643082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).