S-methyl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carbothioate

C20H23FN4O4S2 — CID 24896777

IUPACS-methyl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carbothioate
SMILESCSC(=O)N1CCC(Oc2ncnc3c2CCN3c2ccc(S(C)(=O)=O)cc2F)CC1
InChIInChI=1S/C20H23FN4O4S2/c1-30-20(26)24-8-5-13(6-9-24)29-19-15-7-10-25(18(15)22-12-23-19)17-4-3-14(11-16(17)21)31(2,27)28/h3-4,11-13H,5-10H2,1-2H3
InChIKeyVUYATNXVIVXEMG-UHFFFAOYSA-N
MW466.56 g/mol
LogP3.04
Rot. Bonds4

About S-methyl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carbothioate

S-methyl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carbothioate (PubChem CID 24896777) has the molecular formula C20H23FN4O4S2 and a molecular weight of 466.56 g/mol. Its IUPAC name is S-methyl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carbothioate.

Molecular Properties

Compound NameS-methyl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carbothioate
PubChem CID24896777
Molecular FormulaC20H23FN4O4S2
Molecular Weight466.56 g/mol
Exact Mass466.11
IUPAC NameS-methyl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carbothioate
SMILESCSC(=O)N1CCC(Oc2ncnc3c2CCN3c2ccc(S(C)(=O)=O)cc2F)CC1
InChIInChI=1S/C20H23FN4O4S2/c1-30-20(26)24-8-5-13(6-9-24)29-19-15-7-10-25(18(15)22-12-23-19)17-4-3-14(11-16(17)21)31(2,27)28/h3-4,11-13H,5-10H2,1-2H3
InChIKeyVUYATNXVIVXEMG-UHFFFAOYSA-N
XLogP3.04
TPSA92.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-methyl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carbothioate?
The IUPAC name of S-methyl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carbothioate (CID 24896777) is S-methyl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carbothioate.
What is the SMILES notation for S-methyl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carbothioate?
The canonical SMILES for S-methyl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carbothioate is CSC(=O)N1CCC(Oc2ncnc3c2CCN3c2ccc(S(C)(=O)=O)cc2F)CC1.
What is the InChIKey of S-methyl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carbothioate?
The InChIKey is VUYATNXVIVXEMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN4O4S2/c1-30-20(26)24-8-5-13(6-9-24)29-19-15-7-10-25(18(15)22-12-23-19)17-4-3-14(11-16(17)21)31(2,27)28/h3-4,11-13H,5-10H2,1-2H3.
What are the key properties of S-methyl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carbothioate?
S-methyl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carbothioate has a molecular weight of 466.56 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carbothioate is sourced from PubChem (CID 24896777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).