3-[(3,4-dichlorophenyl)methylamino]-2-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-one

C19H12Cl2FN3OS — CID 25196026

IUPAC3-[(3,4-dichlorophenyl)methylamino]-2-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-one
SMILESO=c1c2sccc2nc(-c2ccc(F)cc2)n1NCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H12Cl2FN3OS/c20-14-6-1-11(9-15(14)21)10-23-25-18(12-2-4-13(22)5-3-12)24-16-7-8-27-17(16)19(25)26/h1-9,23H,10H2
InChIKeyFBLMJWUHQUYLLK-UHFFFAOYSA-N
MW420.30 g/mol
LogP5.31
Rot. Bonds4

About 3-[(3,4-dichlorophenyl)methylamino]-2-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-one

3-[(3,4-dichlorophenyl)methylamino]-2-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-one (PubChem CID 25196026) has the molecular formula C19H12Cl2FN3OS and a molecular weight of 420.30 g/mol. Its IUPAC name is 3-[(3,4-dichlorophenyl)methylamino]-2-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(3,4-dichlorophenyl)methylamino]-2-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-one
PubChem CID25196026
Molecular FormulaC19H12Cl2FN3OS
Molecular Weight420.30 g/mol
Exact Mass419.01
IUPAC Name3-[(3,4-dichlorophenyl)methylamino]-2-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-one
SMILESO=c1c2sccc2nc(-c2ccc(F)cc2)n1NCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H12Cl2FN3OS/c20-14-6-1-11(9-15(14)21)10-23-25-18(12-2-4-13(22)5-3-12)24-16-7-8-27-17(16)19(25)26/h1-9,23H,10H2
InChIKeyFBLMJWUHQUYLLK-UHFFFAOYSA-N
XLogP5.31
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.30
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dichlorophenyl)methylamino]-2-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-[(3,4-dichlorophenyl)methylamino]-2-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-one (CID 25196026) is 3-[(3,4-dichlorophenyl)methylamino]-2-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-[(3,4-dichlorophenyl)methylamino]-2-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-[(3,4-dichlorophenyl)methylamino]-2-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-one is O=c1c2sccc2nc(-c2ccc(F)cc2)n1NCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-[(3,4-dichlorophenyl)methylamino]-2-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-one?
The InChIKey is FBLMJWUHQUYLLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12Cl2FN3OS/c20-14-6-1-11(9-15(14)21)10-23-25-18(12-2-4-13(22)5-3-12)24-16-7-8-27-17(16)19(25)26/h1-9,23H,10H2.
What are the key properties of 3-[(3,4-dichlorophenyl)methylamino]-2-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-one?
3-[(3,4-dichlorophenyl)methylamino]-2-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-one has a molecular weight of 420.30 g/mol, XLogP of 5.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dichlorophenyl)methylamino]-2-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 25196026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).