6-[4-(benzylamino)phenyl]-1-[(4-chlorophenyl)methyl]thieno[3,2-d]pyrimidin-4-one

C26H20ClN3OS — CID 58194950

IUPAC6-[4-(benzylamino)phenyl]-1-[(4-chlorophenyl)methyl]thieno[3,2-d]pyrimidin-4-one
SMILESO=c1ncn(Cc2ccc(Cl)cc2)c2cc(-c3ccc(NCc4ccccc4)cc3)sc12
InChIInChI=1S/C26H20ClN3OS/c27-21-10-6-19(7-11-21)16-30-17-29-26(31)25-23(30)14-24(32-25)20-8-12-22(13-9-20)28-15-18-4-2-1-3-5-18/h1-14,17,28H,15-16H2
InChIKeyOZQJFSPMJNJCRU-UHFFFAOYSA-N
MW457.99 g/mol
LogP6.44
Rot. Bonds6

About 6-[4-(benzylamino)phenyl]-1-[(4-chlorophenyl)methyl]thieno[3,2-d]pyrimidin-4-one

6-[4-(benzylamino)phenyl]-1-[(4-chlorophenyl)methyl]thieno[3,2-d]pyrimidin-4-one (PubChem CID 58194950) has the molecular formula C26H20ClN3OS and a molecular weight of 457.99 g/mol. Its IUPAC name is 6-[4-(benzylamino)phenyl]-1-[(4-chlorophenyl)methyl]thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[4-(benzylamino)phenyl]-1-[(4-chlorophenyl)methyl]thieno[3,2-d]pyrimidin-4-one
PubChem CID58194950
Molecular FormulaC26H20ClN3OS
Molecular Weight457.99 g/mol
Exact Mass457.10
IUPAC Name6-[4-(benzylamino)phenyl]-1-[(4-chlorophenyl)methyl]thieno[3,2-d]pyrimidin-4-one
SMILESO=c1ncn(Cc2ccc(Cl)cc2)c2cc(-c3ccc(NCc4ccccc4)cc3)sc12
InChIInChI=1S/C26H20ClN3OS/c27-21-10-6-19(7-11-21)16-30-17-29-26(31)25-23(30)14-24(32-25)20-8-12-22(13-9-20)28-15-18-4-2-1-3-5-18/h1-14,17,28H,15-16H2
InChIKeyOZQJFSPMJNJCRU-UHFFFAOYSA-N
XLogP6.44
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.99
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-[4-(benzylamino)phenyl]-1-[(4-chlorophenyl)methyl]thieno[3,2-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 6-[4-(benzylamino)phenyl]-1-[(4-chlorophenyl)methyl]thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 6-[4-(benzylamino)phenyl]-1-[(4-chlorophenyl)methyl]thieno[3,2-d]pyrimidin-4-one (CID 58194950) is 6-[4-(benzylamino)phenyl]-1-[(4-chlorophenyl)methyl]thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 6-[4-(benzylamino)phenyl]-1-[(4-chlorophenyl)methyl]thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 6-[4-(benzylamino)phenyl]-1-[(4-chlorophenyl)methyl]thieno[3,2-d]pyrimidin-4-one is O=c1ncn(Cc2ccc(Cl)cc2)c2cc(-c3ccc(NCc4ccccc4)cc3)sc12.
What is the InChIKey of 6-[4-(benzylamino)phenyl]-1-[(4-chlorophenyl)methyl]thieno[3,2-d]pyrimidin-4-one?
The InChIKey is OZQJFSPMJNJCRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClN3OS/c27-21-10-6-19(7-11-21)16-30-17-29-26(31)25-23(30)14-24(32-25)20-8-12-22(13-9-20)28-15-18-4-2-1-3-5-18/h1-14,17,28H,15-16H2.
What are the key properties of 6-[4-(benzylamino)phenyl]-1-[(4-chlorophenyl)methyl]thieno[3,2-d]pyrimidin-4-one?
6-[4-(benzylamino)phenyl]-1-[(4-chlorophenyl)methyl]thieno[3,2-d]pyrimidin-4-one has a molecular weight of 457.99 g/mol, XLogP of 6.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(benzylamino)phenyl]-1-[(4-chlorophenyl)methyl]thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 58194950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).