[1-(2-chlorothieno[2,3-d]pyrimidin-6-yl)-3-(trifluoromethoxy)cyclobutyl] acetate

C13H10ClF3N2O3S — CID 172542519

IUPAC[1-(2-chlorothieno[2,3-d]pyrimidin-6-yl)-3-(trifluoromethoxy)cyclobutyl] acetate
SMILESCC(=O)OC1(c2cc3cnc(Cl)nc3s2)CC(OC(F)(F)F)C1
InChIInChI=1S/C13H10ClF3N2O3S/c1-6(20)21-12(3-8(4-12)22-13(15,16)17)9-2-7-5-18-11(14)19-10(7)23-9/h2,5,8H,3-4H2,1H3
InChIKeyQJEOFKCRIPTBIK-UHFFFAOYSA-N
MW366.75 g/mol
LogP3.80
Rot. Bonds3

About [1-(2-chlorothieno[2,3-d]pyrimidin-6-yl)-3-(trifluoromethoxy)cyclobutyl] acetate

[1-(2-chlorothieno[2,3-d]pyrimidin-6-yl)-3-(trifluoromethoxy)cyclobutyl] acetate (PubChem CID 172542519) has the molecular formula C13H10ClF3N2O3S and a molecular weight of 366.75 g/mol. Its IUPAC name is [1-(2-chlorothieno[2,3-d]pyrimidin-6-yl)-3-(trifluoromethoxy)cyclobutyl] acetate.

Molecular Properties

Compound Name[1-(2-chlorothieno[2,3-d]pyrimidin-6-yl)-3-(trifluoromethoxy)cyclobutyl] acetate
PubChem CID172542519
Molecular FormulaC13H10ClF3N2O3S
Molecular Weight366.75 g/mol
Exact Mass366.01
IUPAC Name[1-(2-chlorothieno[2,3-d]pyrimidin-6-yl)-3-(trifluoromethoxy)cyclobutyl] acetate
SMILESCC(=O)OC1(c2cc3cnc(Cl)nc3s2)CC(OC(F)(F)F)C1
InChIInChI=1S/C13H10ClF3N2O3S/c1-6(20)21-12(3-8(4-12)22-13(15,16)17)9-2-7-5-18-11(14)19-10(7)23-9/h2,5,8H,3-4H2,1H3
InChIKeyQJEOFKCRIPTBIK-UHFFFAOYSA-N
XLogP3.80
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.75
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2-Chlorothieno[2,3-d]pyrimidin-6-yl)-3-(trifluoromethoxy)cyclobutan-1-ol
CID 172542201
1-(2-Chlorothieno[2,3-d]pyrimidin-6-yl)-3-(trifluoromethyl)cyclobutan-1-ol
CID 172542220
(2-Chlorothieno[2,3-d]pyrimidin-6-yl)-(3,3-difluorocyclobutyl)methanol
CID 172542480
1-(2-Chlorothieno[2,3-d]pyrimidin-6-yl)-3-methyl-3-(trifluoromethyl)cyclobutan-1-ol
CID 178540341
[1-(2,4-Dichlorothieno[2,3-d]pyrimidin-6-yl)-3-(trifluoromethyl)cyclobutyl] acetate
CID 178540356
[1-(2-Chloro-4-ethenylthieno[2,3-d]pyrimidin-6-yl)-3-(trifluoromethyl)cyclobutyl] acetate
CID 178540359
2-Chloro-6-[2-(3,3-difluorocyclobutyl)oxiran-2-yl]thieno[2,3-d]pyrimidine
CID 178540367
1-(2-Tributylstannylthieno[2,3-d]pyrimidin-6-yl)-3-(trifluoromethyl)cyclobutan-1-ol
CID 178540401
1-[2-[6-Amino-5-(ethyliminomethyl)-3-pyridinyl]thieno[2,3-d]pyrimidin-6-yl]-3-(trifluoromethoxy)cyclobutan-1-ol
CID 178723094
1-[2-(2-Propylidenepyrrolo[2,3-b]pyridin-5-yl)thieno[2,3-d]pyrimidin-6-yl]-3-(trifluoromethoxy)cyclobutan-1-olate
CID 178723168
(3-Fluorophenyl)methyl 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
CID 7735679
1-(4-Fluorophenyl)ethyl 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
CID 24342428

Frequently Asked Questions

What is the IUPAC name of [1-(2-chlorothieno[2,3-d]pyrimidin-6-yl)-3-(trifluoromethoxy)cyclobutyl] acetate?
The IUPAC name of [1-(2-chlorothieno[2,3-d]pyrimidin-6-yl)-3-(trifluoromethoxy)cyclobutyl] acetate (CID 172542519) is [1-(2-chlorothieno[2,3-d]pyrimidin-6-yl)-3-(trifluoromethoxy)cyclobutyl] acetate.
What is the SMILES notation for [1-(2-chlorothieno[2,3-d]pyrimidin-6-yl)-3-(trifluoromethoxy)cyclobutyl] acetate?
The canonical SMILES for [1-(2-chlorothieno[2,3-d]pyrimidin-6-yl)-3-(trifluoromethoxy)cyclobutyl] acetate is CC(=O)OC1(c2cc3cnc(Cl)nc3s2)CC(OC(F)(F)F)C1.
What is the InChIKey of [1-(2-chlorothieno[2,3-d]pyrimidin-6-yl)-3-(trifluoromethoxy)cyclobutyl] acetate?
The InChIKey is QJEOFKCRIPTBIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClF3N2O3S/c1-6(20)21-12(3-8(4-12)22-13(15,16)17)9-2-7-5-18-11(14)19-10(7)23-9/h2,5,8H,3-4H2,1H3.
What are the key properties of [1-(2-chlorothieno[2,3-d]pyrimidin-6-yl)-3-(trifluoromethoxy)cyclobutyl] acetate?
[1-(2-chlorothieno[2,3-d]pyrimidin-6-yl)-3-(trifluoromethoxy)cyclobutyl] acetate has a molecular weight of 366.75 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chlorothieno[2,3-d]pyrimidin-6-yl)-3-(trifluoromethoxy)cyclobutyl] acetate is sourced from PubChem (CID 172542519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).