5-(4-chlorophenyl)-3-[(E)-[2-(difluoromethoxy)phenyl]methylideneamino]thieno[2,3-d]pyrimidin-4-one

C20H12ClF2N3O2S — CID 6893470

IUPAC5-(4-chlorophenyl)-3-[(E)-[2-(difluoromethoxy)phenyl]methylideneamino]thieno[2,3-d]pyrimidin-4-one
SMILESO=c1c2c(-c3ccc(Cl)cc3)csc2ncn1/N=C/c1ccccc1OC(F)F
InChIInChI=1S/C20H12ClF2N3O2S/c21-14-7-5-12(6-8-14)15-10-29-18-17(15)19(27)26(11-24-18)25-9-13-3-1-2-4-16(13)28-20(22)23/h1-11,20H/b25-9+
InChIKeyKAVQFCLVDJOZRK-YCPBAFNGSA-N
MW431.85 g/mol
LogP5.26
Rot. Bonds5

About 5-(4-chlorophenyl)-3-[(E)-[2-(difluoromethoxy)phenyl]methylideneamino]thieno[2,3-d]pyrimidin-4-one

5-(4-chlorophenyl)-3-[(E)-[2-(difluoromethoxy)phenyl]methylideneamino]thieno[2,3-d]pyrimidin-4-one (PubChem CID 6893470) has the molecular formula C20H12ClF2N3O2S and a molecular weight of 431.85 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-3-[(E)-[2-(difluoromethoxy)phenyl]methylideneamino]thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(4-chlorophenyl)-3-[(E)-[2-(difluoromethoxy)phenyl]methylideneamino]thieno[2,3-d]pyrimidin-4-one
PubChem CID6893470
Molecular FormulaC20H12ClF2N3O2S
Molecular Weight431.85 g/mol
Exact Mass431.03
IUPAC Name5-(4-chlorophenyl)-3-[(E)-[2-(difluoromethoxy)phenyl]methylideneamino]thieno[2,3-d]pyrimidin-4-one
SMILESO=c1c2c(-c3ccc(Cl)cc3)csc2ncn1/N=C/c1ccccc1OC(F)F
InChIInChI=1S/C20H12ClF2N3O2S/c21-14-7-5-12(6-8-14)15-10-29-18-17(15)19(27)26(11-24-18)25-9-13-3-1-2-4-16(13)28-20(22)23/h1-11,20H/b25-9+
InChIKeyKAVQFCLVDJOZRK-YCPBAFNGSA-N
XLogP5.26
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.85
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-3-[(E)-[2-(difluoromethoxy)phenyl]methylideneamino]thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-(4-chlorophenyl)-3-[(E)-[2-(difluoromethoxy)phenyl]methylideneamino]thieno[2,3-d]pyrimidin-4-one (CID 6893470) is 5-(4-chlorophenyl)-3-[(E)-[2-(difluoromethoxy)phenyl]methylideneamino]thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(4-chlorophenyl)-3-[(E)-[2-(difluoromethoxy)phenyl]methylideneamino]thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(4-chlorophenyl)-3-[(E)-[2-(difluoromethoxy)phenyl]methylideneamino]thieno[2,3-d]pyrimidin-4-one is O=c1c2c(-c3ccc(Cl)cc3)csc2ncn1/N=C/c1ccccc1OC(F)F.
What is the InChIKey of 5-(4-chlorophenyl)-3-[(E)-[2-(difluoromethoxy)phenyl]methylideneamino]thieno[2,3-d]pyrimidin-4-one?
The InChIKey is KAVQFCLVDJOZRK-YCPBAFNGSA-N. The full InChI is InChI=1S/C20H12ClF2N3O2S/c21-14-7-5-12(6-8-14)15-10-29-18-17(15)19(27)26(11-24-18)25-9-13-3-1-2-4-16(13)28-20(22)23/h1-11,20H/b25-9+.
What are the key properties of 5-(4-chlorophenyl)-3-[(E)-[2-(difluoromethoxy)phenyl]methylideneamino]thieno[2,3-d]pyrimidin-4-one?
5-(4-chlorophenyl)-3-[(E)-[2-(difluoromethoxy)phenyl]methylideneamino]thieno[2,3-d]pyrimidin-4-one has a molecular weight of 431.85 g/mol, XLogP of 5.26, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-3-[(E)-[2-(difluoromethoxy)phenyl]methylideneamino]thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 6893470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).