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

C16H10FN3O2S — CID 59643080

IUPACethynyl 7-(4-fluorophenyl)-2-methylsulfanylpyrrolo[2,3-d]pyrimidine-6-carboxylate
SMILESC#COC(=O)c1cc2cnc(SC)nc2n1-c1ccc(F)cc1
InChIInChI=1S/C16H10FN3O2S/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/h1,4-9H,2H3
InChIKeyRSBKRXNMBFFCCX-UHFFFAOYSA-N
MW327.34 g/mol
LogP3.03
Rot. Bonds3

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

ethynyl 7-(4-fluorophenyl)-2-methylsulfanylpyrrolo[2,3-d]pyrimidine-6-carboxylate (PubChem CID 59643080) has the molecular formula C16H10FN3O2S and a molecular weight of 327.34 g/mol. Its IUPAC name is ethynyl 7-(4-fluorophenyl)-2-methylsulfanylpyrrolo[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethynyl 7-(4-fluorophenyl)-2-methylsulfanylpyrrolo[2,3-d]pyrimidine-6-carboxylate
PubChem CID59643080
Molecular FormulaC16H10FN3O2S
Molecular Weight327.34 g/mol
Exact Mass327.05
IUPAC Nameethynyl 7-(4-fluorophenyl)-2-methylsulfanylpyrrolo[2,3-d]pyrimidine-6-carboxylate
SMILESC#COC(=O)c1cc2cnc(SC)nc2n1-c1ccc(F)cc1
InChIInChI=1S/C16H10FN3O2S/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/h1,4-9H,2H3
InChIKeyRSBKRXNMBFFCCX-UHFFFAOYSA-N
XLogP3.03
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 71299230
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CID 165968414
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CID 135025356
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CID 135025593
CID 135025593
CID 4362025
CID 4362025
CID 46839991
CID 46839991
CID 135263681
CID 135263681
CID 15979482
CID 15979482
CID 21892201
CID 21892201
CID 21892215
CID 21892215
CID 21892226
CID 21892226

Frequently Asked Questions

What is the IUPAC name of ethynyl 7-(4-fluorophenyl)-2-methylsulfanylpyrrolo[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethynyl 7-(4-fluorophenyl)-2-methylsulfanylpyrrolo[2,3-d]pyrimidine-6-carboxylate (CID 59643080) is ethynyl 7-(4-fluorophenyl)-2-methylsulfanylpyrrolo[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethynyl 7-(4-fluorophenyl)-2-methylsulfanylpyrrolo[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethynyl 7-(4-fluorophenyl)-2-methylsulfanylpyrrolo[2,3-d]pyrimidine-6-carboxylate is C#COC(=O)c1cc2cnc(SC)nc2n1-c1ccc(F)cc1.
What is the InChIKey of ethynyl 7-(4-fluorophenyl)-2-methylsulfanylpyrrolo[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is RSBKRXNMBFFCCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10FN3O2S/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/h1,4-9H,2H3.
What are the key properties of ethynyl 7-(4-fluorophenyl)-2-methylsulfanylpyrrolo[2,3-d]pyrimidine-6-carboxylate?
ethynyl 7-(4-fluorophenyl)-2-methylsulfanylpyrrolo[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 327.34 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethynyl 7-(4-fluorophenyl)-2-methylsulfanylpyrrolo[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 59643080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).