7-(4-chlorophenyl)-3-[(2,5-dimethylphenyl)methyl]thieno[3,2-d]pyrimidin-4-one

C21H17ClN2OS — CID 53035303

IUPAC7-(4-chlorophenyl)-3-[(2,5-dimethylphenyl)methyl]thieno[3,2-d]pyrimidin-4-one
SMILESCc1ccc(C)c(Cn2cnc3c(-c4ccc(Cl)cc4)csc3c2=O)c1
InChIInChI=1S/C21H17ClN2OS/c1-13-3-4-14(2)16(9-13)10-24-12-23-19-18(11-26-20(19)21(24)25)15-5-7-17(22)8-6-15/h3-9,11-12H,10H2,1-2H3
InChIKeyWATONHMEUKGQGR-UHFFFAOYSA-N
MW380.90 g/mol
LogP5.44
Rot. Bonds3

About 7-(4-chlorophenyl)-3-[(2,5-dimethylphenyl)methyl]thieno[3,2-d]pyrimidin-4-one

7-(4-chlorophenyl)-3-[(2,5-dimethylphenyl)methyl]thieno[3,2-d]pyrimidin-4-one (PubChem CID 53035303) has the molecular formula C21H17ClN2OS and a molecular weight of 380.90 g/mol. Its IUPAC name is 7-(4-chlorophenyl)-3-[(2,5-dimethylphenyl)methyl]thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-(4-chlorophenyl)-3-[(2,5-dimethylphenyl)methyl]thieno[3,2-d]pyrimidin-4-one
PubChem CID53035303
Molecular FormulaC21H17ClN2OS
Molecular Weight380.90 g/mol
Exact Mass380.08
IUPAC Name7-(4-chlorophenyl)-3-[(2,5-dimethylphenyl)methyl]thieno[3,2-d]pyrimidin-4-one
SMILESCc1ccc(C)c(Cn2cnc3c(-c4ccc(Cl)cc4)csc3c2=O)c1
InChIInChI=1S/C21H17ClN2OS/c1-13-3-4-14(2)16(9-13)10-24-12-23-19-18(11-26-20(19)21(24)25)15-5-7-17(22)8-6-15/h3-9,11-12H,10H2,1-2H3
InChIKeyWATONHMEUKGQGR-UHFFFAOYSA-N
XLogP5.44
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.90
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

7-(3-chlorophenyl)-3-[(2-methylphenyl)methyl]thieno[3,2-d]pyrimidin-4-one
CID 30849827
7-(3-methylphenyl)-3-[(4-methylphenyl)methyl]thieno[3,2-d]pyrimidin-4-one
CID 51364671
2-[7-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 30850230
7-(4-methylphenyl)-3-(pyridin-3-ylmethyl)thieno[3,2-d]pyrimidin-4-one
CID 53035229
7-(3-fluorophenyl)-3-[(2-methylphenyl)methyl]thieno[3,2-d]pyrimidin-4-one
CID 30849287
3-[(2,5-dimethylphenyl)methyl]thieno[3,2-d]pyrimidin-4-one
CID 51280236
7-(2,5-dimethylphenyl)-3-propylthieno[3,2-d]pyrimidin-4-one
CID 53035230
3-(2,5-dimethylphenyl)-7-phenylthieno[3,2-d]pyrimidin-4-one
CID 78320482
N-[(4-methylphenyl)methyl]-2-[7-(4-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetamide
CID 45498400
3-[(3-chlorophenyl)methyl]-7-methylthieno[3,2-d]pyrimidin-4-one
CID 102685652
N-benzyl-2-[7-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetamide
CID 30850055
N-(5-chloro-2,4-dimethoxyphenyl)-2-[7-(4-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetamide
CID 45498814

Frequently Asked Questions

What is the IUPAC name of 7-(4-chlorophenyl)-3-[(2,5-dimethylphenyl)methyl]thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 7-(4-chlorophenyl)-3-[(2,5-dimethylphenyl)methyl]thieno[3,2-d]pyrimidin-4-one (CID 53035303) is 7-(4-chlorophenyl)-3-[(2,5-dimethylphenyl)methyl]thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 7-(4-chlorophenyl)-3-[(2,5-dimethylphenyl)methyl]thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 7-(4-chlorophenyl)-3-[(2,5-dimethylphenyl)methyl]thieno[3,2-d]pyrimidin-4-one is Cc1ccc(C)c(Cn2cnc3c(-c4ccc(Cl)cc4)csc3c2=O)c1.
What is the InChIKey of 7-(4-chlorophenyl)-3-[(2,5-dimethylphenyl)methyl]thieno[3,2-d]pyrimidin-4-one?
The InChIKey is WATONHMEUKGQGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2OS/c1-13-3-4-14(2)16(9-13)10-24-12-23-19-18(11-26-20(19)21(24)25)15-5-7-17(22)8-6-15/h3-9,11-12H,10H2,1-2H3.
What are the key properties of 7-(4-chlorophenyl)-3-[(2,5-dimethylphenyl)methyl]thieno[3,2-d]pyrimidin-4-one?
7-(4-chlorophenyl)-3-[(2,5-dimethylphenyl)methyl]thieno[3,2-d]pyrimidin-4-one has a molecular weight of 380.90 g/mol, XLogP of 5.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-chlorophenyl)-3-[(2,5-dimethylphenyl)methyl]thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 53035303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).