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

C21H16Cl2N2OS — CID 28868644

IUPAC2-[(2,4-dichlorophenyl)methyl]-5-(2,4-dimethylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1ccc(-c2csc3nc(Cc4ccc(Cl)cc4Cl)[nH]c(=O)c23)c(C)c1
InChIInChI=1S/C21H16Cl2N2OS/c1-11-3-6-15(12(2)7-11)16-10-27-21-19(16)20(26)24-18(25-21)8-13-4-5-14(22)9-17(13)23/h3-7,9-10H,8H2,1-2H3,(H,24,25,26)
InChIKeyCVEYFTKXZJRWDL-UHFFFAOYSA-N
MW415.35 g/mol
LogP6.17
Rot. Bonds3

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

2-[(2,4-dichlorophenyl)methyl]-5-(2,4-dimethylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 28868644) has the molecular formula C21H16Cl2N2OS and a molecular weight of 415.35 g/mol. Its IUPAC name is 2-[(2,4-dichlorophenyl)methyl]-5-(2,4-dimethylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(2,4-dichlorophenyl)methyl]-5-(2,4-dimethylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID28868644
Molecular FormulaC21H16Cl2N2OS
Molecular Weight415.35 g/mol
Exact Mass414.04
IUPAC Name2-[(2,4-dichlorophenyl)methyl]-5-(2,4-dimethylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1ccc(-c2csc3nc(Cc4ccc(Cl)cc4Cl)[nH]c(=O)c23)c(C)c1
InChIInChI=1S/C21H16Cl2N2OS/c1-11-3-6-15(12(2)7-11)16-10-27-21-19(16)20(26)24-18(25-21)8-13-4-5-14(22)9-17(13)23/h3-7,9-10H,8H2,1-2H3,(H,24,25,26)
InChIKeyCVEYFTKXZJRWDL-UHFFFAOYSA-N
XLogP6.17
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.35
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(chloromethyl)-5-(2,4-dimethylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 28830645
5-(2,4-dimethylphenyl)-2-ethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28868331
5-(2,4-dimethylphenyl)-2-[(4-methoxyphenyl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 28868395
2-[(2,4-dichlorophenyl)methyl]-N-(2,4-dimethylphenyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 28868638
2-(1-chloroethyl)-5-(2,4-dimethylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 43084626
5-(2,4-dimethylphenyl)-2-[[[(2S)-2-hydroxypropyl]-(2-methylpropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 93196192
2-[(4-chlorophenyl)methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 986669
2-[(2,4-dichlorophenyl)methyl]-5-(4-methoxy-3-methylphenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28868669
5-(4-chlorophenyl)-2-[(4-methoxyphenyl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 28868373
2-[(4-chlorophenyl)methyl]-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 28890377
2-[(3,4-dimethoxyphenyl)methyl]-5-(2-methoxy-5-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 28890011
(2,4-dimethylphenyl)methyl-methyl-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]azanium
CID 8784734

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dichlorophenyl)methyl]-5-(2,4-dimethylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(2,4-dichlorophenyl)methyl]-5-(2,4-dimethylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one (CID 28868644) is 2-[(2,4-dichlorophenyl)methyl]-5-(2,4-dimethylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(2,4-dichlorophenyl)methyl]-5-(2,4-dimethylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(2,4-dichlorophenyl)methyl]-5-(2,4-dimethylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one is Cc1ccc(-c2csc3nc(Cc4ccc(Cl)cc4Cl)[nH]c(=O)c23)c(C)c1.
What is the InChIKey of 2-[(2,4-dichlorophenyl)methyl]-5-(2,4-dimethylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is CVEYFTKXZJRWDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2N2OS/c1-11-3-6-15(12(2)7-11)16-10-27-21-19(16)20(26)24-18(25-21)8-13-4-5-14(22)9-17(13)23/h3-7,9-10H,8H2,1-2H3,(H,24,25,26).
What are the key properties of 2-[(2,4-dichlorophenyl)methyl]-5-(2,4-dimethylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
2-[(2,4-dichlorophenyl)methyl]-5-(2,4-dimethylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 415.35 g/mol, XLogP of 6.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dichlorophenyl)methyl]-5-(2,4-dimethylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 28868644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).