3-[(3-bromophenyl)methyl]-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-one

C22H19BrN2OS — CID 2076427

IUPAC3-[(3-bromophenyl)methyl]-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-one
SMILESCC(C)c1ccc(-c2csc3ncn(Cc4cccc(Br)c4)c(=O)c23)cc1
InChIInChI=1S/C22H19BrN2OS/c1-14(2)16-6-8-17(9-7-16)19-12-27-21-20(19)22(26)25(13-24-21)11-15-4-3-5-18(23)10-15/h3-10,12-14H,11H2,1-2H3
InChIKeyJDJQVNPLBIMIKT-UHFFFAOYSA-N
MW439.38 g/mol
LogP6.06
Rot. Bonds4

About 3-[(3-bromophenyl)methyl]-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-one

3-[(3-bromophenyl)methyl]-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-one (PubChem CID 2076427) has the molecular formula C22H19BrN2OS and a molecular weight of 439.38 g/mol. Its IUPAC name is 3-[(3-bromophenyl)methyl]-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(3-bromophenyl)methyl]-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-one
PubChem CID2076427
Molecular FormulaC22H19BrN2OS
Molecular Weight439.38 g/mol
Exact Mass438.04
IUPAC Name3-[(3-bromophenyl)methyl]-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-one
SMILESCC(C)c1ccc(-c2csc3ncn(Cc4cccc(Br)c4)c(=O)c23)cc1
InChIInChI=1S/C22H19BrN2OS/c1-14(2)16-6-8-17(9-7-16)19-12-27-21-20(19)22(26)25(13-24-21)11-15-4-3-5-18(23)10-15/h3-10,12-14H,11H2,1-2H3
InChIKeyJDJQVNPLBIMIKT-UHFFFAOYSA-N
XLogP6.06
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.38
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[(3-bromophenyl)methyl]-5-(4-propan-2-ylphenyl)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

Related Compounds

5-(4-methylphenyl)-3-[(4-propan-2-ylphenyl)methyl]thieno[2,3-d]pyrimidin-4-one
CID 7629248
3-[(3-chlorophenyl)methyl]-5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 7673679
3-benzyl-5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 724930
5-(4-methylphenyl)-3-[(3-phenoxyphenyl)methyl]thieno[2,3-d]pyrimidin-4-one
CID 40873205
3-[[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoic acid
CID 7729554
3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 23408966
propan-2-yl 2-[4-oxo-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-3-yl]acetate
CID 1404740
3-[(4-chlorophenyl)methyl]-5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 7673676
5-(4-bromophenyl)-3-[(2-methylphenyl)methyl]thieno[2,3-d]pyrimidin-4-one
CID 7674391
3-[(2,6-dichlorophenyl)methyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 7629149
ethyl 3-[[5-(4-ethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoate
CID 40842415
3-[3-(3-bromophenoxy)-2-hydroxypropyl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-one
CID 42933955

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromophenyl)methyl]-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[(3-bromophenyl)methyl]-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-one (CID 2076427) is 3-[(3-bromophenyl)methyl]-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[(3-bromophenyl)methyl]-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[(3-bromophenyl)methyl]-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-one is CC(C)c1ccc(-c2csc3ncn(Cc4cccc(Br)c4)c(=O)c23)cc1.
What is the InChIKey of 3-[(3-bromophenyl)methyl]-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-one?
The InChIKey is JDJQVNPLBIMIKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrN2OS/c1-14(2)16-6-8-17(9-7-16)19-12-27-21-20(19)22(26)25(13-24-21)11-15-4-3-5-18(23)10-15/h3-10,12-14H,11H2,1-2H3.
What are the key properties of 3-[(3-bromophenyl)methyl]-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-one?
3-[(3-bromophenyl)methyl]-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-one has a molecular weight of 439.38 g/mol, XLogP of 6.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromophenyl)methyl]-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 2076427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).