2-[(Z)-1-chloro-2-(4-fluorophenyl)ethenyl]-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one

C21H14ClFN2OS — CID 18291154

IUPAC2-[(Z)-1-chloro-2-(4-fluorophenyl)ethenyl]-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(/C(Cl)=C/c3ccc(F)cc3)[nH]c(=O)c2c1-c1ccccc1
InChIInChI=1S/C21H14ClFN2OS/c1-12-17(14-5-3-2-4-6-14)18-20(26)24-19(25-21(18)27-12)16(22)11-13-7-9-15(23)10-8-13/h2-11H,1H3,(H,24,25,26)/b16-11-
InChIKeyBXCOKFRKEHLKIP-WJDWOHSUSA-N
MW396.87 g/mol
LogP5.84
Rot. Bonds3

About 2-[(Z)-1-chloro-2-(4-fluorophenyl)ethenyl]-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one

2-[(Z)-1-chloro-2-(4-fluorophenyl)ethenyl]-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 18291154) has the molecular formula C21H14ClFN2OS and a molecular weight of 396.87 g/mol. Its IUPAC name is 2-[(Z)-1-chloro-2-(4-fluorophenyl)ethenyl]-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(Z)-1-chloro-2-(4-fluorophenyl)ethenyl]-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID18291154
Molecular FormulaC21H14ClFN2OS
Molecular Weight396.87 g/mol
Exact Mass396.05
IUPAC Name2-[(Z)-1-chloro-2-(4-fluorophenyl)ethenyl]-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(/C(Cl)=C/c3ccc(F)cc3)[nH]c(=O)c2c1-c1ccccc1
InChIInChI=1S/C21H14ClFN2OS/c1-12-17(14-5-3-2-4-6-14)18-20(26)24-19(25-21(18)27-12)16(22)11-13-7-9-15(23)10-8-13/h2-11H,1H3,(H,24,25,26)/b16-11-
InChIKeyBXCOKFRKEHLKIP-WJDWOHSUSA-N
XLogP5.84
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.87
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(Z)-1-chloro-2-(4-fluorophenyl)ethenyl]-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-1-chloro-2-(4-fluorophenyl)ethenyl]-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(Z)-1-chloro-2-(4-fluorophenyl)ethenyl]-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 18291154) is 2-[(Z)-1-chloro-2-(4-fluorophenyl)ethenyl]-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(Z)-1-chloro-2-(4-fluorophenyl)ethenyl]-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(Z)-1-chloro-2-(4-fluorophenyl)ethenyl]-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one is Cc1sc2nc(/C(Cl)=C/c3ccc(F)cc3)[nH]c(=O)c2c1-c1ccccc1.
What is the InChIKey of 2-[(Z)-1-chloro-2-(4-fluorophenyl)ethenyl]-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is BXCOKFRKEHLKIP-WJDWOHSUSA-N. The full InChI is InChI=1S/C21H14ClFN2OS/c1-12-17(14-5-3-2-4-6-14)18-20(26)24-19(25-21(18)27-12)16(22)11-13-7-9-15(23)10-8-13/h2-11H,1H3,(H,24,25,26)/b16-11-.
What are the key properties of 2-[(Z)-1-chloro-2-(4-fluorophenyl)ethenyl]-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-[(Z)-1-chloro-2-(4-fluorophenyl)ethenyl]-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 396.87 g/mol, XLogP of 5.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-1-chloro-2-(4-fluorophenyl)ethenyl]-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 18291154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).