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

C16H14FN3O2S — CID 89300487

IUPACethyl 7-(4-fluorophenyl)-2-(sulfanylmethyl)pyrrolo[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1cc2cnc(CS)nc2n1-c1ccc(F)cc1
InChIInChI=1S/C16H14FN3O2S/c1-2-22-16(21)13-7-10-8-18-14(9-23)19-15(10)20(13)12-5-3-11(17)4-6-12/h3-8,23H,2,9H2,1H3
InChIKeyGXTPIGFHKSLKCD-UHFFFAOYSA-N
MW331.37 g/mol
LogP3.17
Rot. Bonds4

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

ethyl 7-(4-fluorophenyl)-2-(sulfanylmethyl)pyrrolo[2,3-d]pyrimidine-6-carboxylate (PubChem CID 89300487) has the molecular formula C16H14FN3O2S and a molecular weight of 331.37 g/mol. Its IUPAC name is ethyl 7-(4-fluorophenyl)-2-(sulfanylmethyl)pyrrolo[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 7-(4-fluorophenyl)-2-(sulfanylmethyl)pyrrolo[2,3-d]pyrimidine-6-carboxylate
PubChem CID89300487
Molecular FormulaC16H14FN3O2S
Molecular Weight331.37 g/mol
Exact Mass331.08
IUPAC Nameethyl 7-(4-fluorophenyl)-2-(sulfanylmethyl)pyrrolo[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1cc2cnc(CS)nc2n1-c1ccc(F)cc1
InChIInChI=1S/C16H14FN3O2S/c1-2-22-16(21)13-7-10-8-18-14(9-23)19-15(10)20(13)12-5-3-11(17)4-6-12/h3-8,23H,2,9H2,1H3
InChIKeyGXTPIGFHKSLKCD-UHFFFAOYSA-N
XLogP3.17
TPSA57.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-(4-fluorophenyl)-2-(sulfanylmethyl)pyrrolo[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 7-(4-fluorophenyl)-2-(sulfanylmethyl)pyrrolo[2,3-d]pyrimidine-6-carboxylate (CID 89300487) is ethyl 7-(4-fluorophenyl)-2-(sulfanylmethyl)pyrrolo[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 7-(4-fluorophenyl)-2-(sulfanylmethyl)pyrrolo[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 7-(4-fluorophenyl)-2-(sulfanylmethyl)pyrrolo[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1cc2cnc(CS)nc2n1-c1ccc(F)cc1.
What is the InChIKey of ethyl 7-(4-fluorophenyl)-2-(sulfanylmethyl)pyrrolo[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is GXTPIGFHKSLKCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3O2S/c1-2-22-16(21)13-7-10-8-18-14(9-23)19-15(10)20(13)12-5-3-11(17)4-6-12/h3-8,23H,2,9H2,1H3.
What are the key properties of ethyl 7-(4-fluorophenyl)-2-(sulfanylmethyl)pyrrolo[2,3-d]pyrimidine-6-carboxylate?
ethyl 7-(4-fluorophenyl)-2-(sulfanylmethyl)pyrrolo[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 331.37 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(4-fluorophenyl)-2-(sulfanylmethyl)pyrrolo[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 89300487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).