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

C21H25FN4O4S2 — CID 24900244

IUPACS-ethyl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carbothioate
SMILESCCSC(=O)N1CCC(Oc2ncnc3c2CCN3c2ccc(S(C)(=O)=O)cc2F)CC1
InChIInChI=1S/C21H25FN4O4S2/c1-3-31-21(27)25-9-6-14(7-10-25)30-20-16-8-11-26(19(16)23-13-24-20)18-5-4-15(12-17(18)22)32(2,28)29/h4-5,12-14H,3,6-11H2,1-2H3
InChIKeyNIYMQIABTQSNEX-UHFFFAOYSA-N
MW480.59 g/mol
LogP3.43
Rot. Bonds5

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

S-ethyl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carbothioate (PubChem CID 24900244) has the molecular formula C21H25FN4O4S2 and a molecular weight of 480.59 g/mol. Its IUPAC name is S-ethyl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carbothioate.

Molecular Properties

Compound NameS-ethyl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carbothioate
PubChem CID24900244
Molecular FormulaC21H25FN4O4S2
Molecular Weight480.59 g/mol
Exact Mass480.13
IUPAC NameS-ethyl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carbothioate
SMILESCCSC(=O)N1CCC(Oc2ncnc3c2CCN3c2ccc(S(C)(=O)=O)cc2F)CC1
InChIInChI=1S/C21H25FN4O4S2/c1-3-31-21(27)25-9-6-14(7-10-25)30-20-16-8-11-26(19(16)23-13-24-20)18-5-4-15(12-17(18)22)32(2,28)29/h4-5,12-14H,3,6-11H2,1-2H3
InChIKeyNIYMQIABTQSNEX-UHFFFAOYSA-N
XLogP3.43
TPSA92.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 53.43
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-ethyl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carbothioate?
The IUPAC name of S-ethyl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carbothioate (CID 24900244) is S-ethyl 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-ethyl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carbothioate?
The canonical SMILES for S-ethyl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carbothioate is CCSC(=O)N1CCC(Oc2ncnc3c2CCN3c2ccc(S(C)(=O)=O)cc2F)CC1.
What is the InChIKey of S-ethyl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carbothioate?
The InChIKey is NIYMQIABTQSNEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O4S2/c1-3-31-21(27)25-9-6-14(7-10-25)30-20-16-8-11-26(19(16)23-13-24-20)18-5-4-15(12-17(18)22)32(2,28)29/h4-5,12-14H,3,6-11H2,1-2H3.
What are the key properties of S-ethyl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carbothioate?
S-ethyl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carbothioate has a molecular weight of 480.59 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carbothioate is sourced from PubChem (CID 24900244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).