5-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(3,3-difluoroazetidin-1-yl)-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one

C19H13ClF5N3O2S — CID 129218191

IUPAC5-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(3,3-difluoroazetidin-1-yl)-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one
SMILESO=C(CCn1cnc2scc(-c3ccc(Cl)c(C(F)(F)F)c3)c2c1=O)N1CC(F)(F)C1
InChIInChI=1S/C19H13ClF5N3O2S/c20-13-2-1-10(5-12(13)19(23,24)25)11-6-31-16-15(11)17(30)27(9-26-16)4-3-14(29)28-7-18(21,22)8-28/h1-2,5-6,9H,3-4,7-8H2
InChIKeyLPBWFJRSSAGHMM-UHFFFAOYSA-N
MW477.84 g/mol
LogP4.66
Rot. Bonds4

About 5-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(3,3-difluoroazetidin-1-yl)-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one

5-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(3,3-difluoroazetidin-1-yl)-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one (PubChem CID 129218191) has the molecular formula C19H13ClF5N3O2S and a molecular weight of 477.84 g/mol. Its IUPAC name is 5-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(3,3-difluoroazetidin-1-yl)-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(3,3-difluoroazetidin-1-yl)-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one
PubChem CID129218191
Molecular FormulaC19H13ClF5N3O2S
Molecular Weight477.84 g/mol
Exact Mass477.03
IUPAC Name5-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(3,3-difluoroazetidin-1-yl)-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one
SMILESO=C(CCn1cnc2scc(-c3ccc(Cl)c(C(F)(F)F)c3)c2c1=O)N1CC(F)(F)C1
InChIInChI=1S/C19H13ClF5N3O2S/c20-13-2-1-10(5-12(13)19(23,24)25)11-6-31-16-15(11)17(30)27(9-26-16)4-3-14(29)28-7-18(21,22)8-28/h1-2,5-6,9H,3-4,7-8H2
InChIKeyLPBWFJRSSAGHMM-UHFFFAOYSA-N
XLogP4.66
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.84
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(3,3-difluoroazetidin-1-yl)-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(3,3-difluoroazetidin-1-yl)-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one (CID 129218191) is 5-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(3,3-difluoroazetidin-1-yl)-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(3,3-difluoroazetidin-1-yl)-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(3,3-difluoroazetidin-1-yl)-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one is O=C(CCn1cnc2scc(-c3ccc(Cl)c(C(F)(F)F)c3)c2c1=O)N1CC(F)(F)C1.
What is the InChIKey of 5-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(3,3-difluoroazetidin-1-yl)-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one?
The InChIKey is LPBWFJRSSAGHMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF5N3O2S/c20-13-2-1-10(5-12(13)19(23,24)25)11-6-31-16-15(11)17(30)27(9-26-16)4-3-14(29)28-7-18(21,22)8-28/h1-2,5-6,9H,3-4,7-8H2.
What are the key properties of 5-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(3,3-difluoroazetidin-1-yl)-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one?
5-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(3,3-difluoroazetidin-1-yl)-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one has a molecular weight of 477.84 g/mol, XLogP of 4.66, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(3,3-difluoroazetidin-1-yl)-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 129218191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).