5-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[3-fluoro-3-[(E)-prop-1-enyl]azetidin-1-yl]-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one

C22H18ClF4N3O2S — CID 170054129

About 5-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[3-fluoro-3-[(E)-prop-1-enyl]azetidin-1-yl]-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one

5-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[3-fluoro-3-[(E)-prop-1-enyl]azetidin-1-yl]-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one (PubChem CID 170054129) has the molecular formula C22H18ClF4N3O2S and a molecular weight of 499.92 g/mol. Its IUPAC name is 5-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[3-fluoro-3-[(E)-prop-1-enyl]azetidin-1-yl]-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 5-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[3-fluoro-3-[(E)-prop-1-enyl]azetidin-1-yl]-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one
• PubChem CID: 170054129
• Molecular Formula: C22H18ClF4N3O2S
• Molecular Weight: 499.92 g/mol
• Exact Mass: 499.07
• IUPAC Name: 5-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[3-fluoro-3-[(E)-prop-1-enyl]azetidin-1-yl]-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one
• SMILES: C/C=C/C1(F)CN(C(=O)CCn2cnc3scc(-c4ccc(Cl)c(C(F)(F)F)c4)c3c2=O)C1
• InChI: InChI=1S/C22H18ClF4N3O2S/c1-2-6-21(24)10-30(11-21)17(31)5-7-29-12-28-19-18(20(29)32)14(9-33-19)13-3-4-16(23)15(8-13)22(25,26)27/h2-4,6,8-9,12H,5,7,10-11H2,1H3/b6-2+
• InChIKey: KTQCSEHKFLYZRV-QHHAFSJGSA-N
• XLogP: 5.31
• TPSA: 55.20 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.92
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[3-fluoro-3-[(E)-prop-1-enyl]azetidin-1-yl]-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one?

The IUPAC name of 5-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[3-fluoro-3-[(E)-prop-1-enyl]azetidin-1-yl]-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one (CID 170054129) is 5-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[3-fluoro-3-[(E)-prop-1-enyl]azetidin-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-fluoro-3-[(E)-prop-1-enyl]azetidin-1-yl]-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one?

The canonical SMILES for 5-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[3-fluoro-3-[(E)-prop-1-enyl]azetidin-1-yl]-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one is C/C=C/C1(F)CN(C(=O)CCn2cnc3scc(-c4ccc(Cl)c(C(F)(F)F)c4)c3c2=O)C1.

What is the InChIKey of 5-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[3-fluoro-3-[(E)-prop-1-enyl]azetidin-1-yl]-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one?

The InChIKey is KTQCSEHKFLYZRV-QHHAFSJGSA-N. The full InChI is InChI=1S/C22H18ClF4N3O2S/c1-2-6-21(24)10-30(11-21)17(31)5-7-29-12-28-19-18(20(29)32)14(9-33-19)13-3-4-16(23)15(8-13)22(25,26)27/h2-4,6,8-9,12H,5,7,10-11H2,1H3/b6-2+.

What are the key properties of 5-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[3-fluoro-3-[(E)-prop-1-enyl]azetidin-1-yl]-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one?

5-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[3-fluoro-3-[(E)-prop-1-enyl]azetidin-1-yl]-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one has a molecular weight of 499.92 g/mol, XLogP of 5.31, 5 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-fluoro-3-[(E)-prop-1-enyl]azetidin-1-yl]-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 170054129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).