3-[(2,6-dichlorophenyl)methyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one

C20H14Cl2N2OS — CID 7629149

IUPAC3-[(2,6-dichlorophenyl)methyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one
SMILESCc1ccc(-c2csc3ncn(Cc4c(Cl)cccc4Cl)c(=O)c23)cc1
InChIInChI=1S/C20H14Cl2N2OS/c1-12-5-7-13(8-6-12)15-10-26-19-18(15)20(25)24(11-23-19)9-14-16(21)3-2-4-17(14)22/h2-8,10-11H,9H2,1H3
InChIKeyOVFHGNPULHYMPM-UHFFFAOYSA-N
MW401.32 g/mol
LogP5.79
Rot. Bonds3

About 3-[(2,6-dichlorophenyl)methyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one

3-[(2,6-dichlorophenyl)methyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one (PubChem CID 7629149) has the molecular formula C20H14Cl2N2OS and a molecular weight of 401.32 g/mol. Its IUPAC name is 3-[(2,6-dichlorophenyl)methyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(2,6-dichlorophenyl)methyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one
PubChem CID7629149
Molecular FormulaC20H14Cl2N2OS
Molecular Weight401.32 g/mol
Exact Mass400.02
IUPAC Name3-[(2,6-dichlorophenyl)methyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one
SMILESCc1ccc(-c2csc3ncn(Cc4c(Cl)cccc4Cl)c(=O)c23)cc1
InChIInChI=1S/C20H14Cl2N2OS/c1-12-5-7-13(8-6-12)15-10-26-19-18(15)20(25)24(11-23-19)9-14-16(21)3-2-4-17(14)22/h2-8,10-11H,9H2,1H3
InChIKeyOVFHGNPULHYMPM-UHFFFAOYSA-N
XLogP5.79
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.32
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-(4-methylphenyl)-3-[(4-propan-2-ylphenyl)methyl]thieno[2,3-d]pyrimidin-4-one
CID 7629248
3-[(2-chloro-6-fluorophenyl)methyl]-5-(2,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 7710313
5-(4-methylphenyl)-3-propylthieno[2,3-d]pyrimidin-4-one
CID 709146
5-(4-methylphenyl)-3-[(3-phenoxyphenyl)methyl]thieno[2,3-d]pyrimidin-4-one
CID 40873205
3-benzyl-5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 724930
3-[(4-chlorophenyl)methyl]-5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 7673676
3-[(3-chlorophenyl)methyl]-5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 7673679
3-[(2,2-dichlorocyclopropyl)methyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 16619367
5-(4-bromophenyl)-3-[(2-methylphenyl)methyl]thieno[2,3-d]pyrimidin-4-one
CID 7674391
5-(4-chlorophenyl)-3-[(3-methyl-1,2-oxazol-5-yl)methyl]thieno[2,3-d]pyrimidin-4-one
CID 18099654
N-methyl-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 51274519
5-(4-chlorophenyl)-3-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]thieno[2,3-d]pyrimidin-4-one
CID 43019223

Frequently Asked Questions

What is the IUPAC name of 3-[(2,6-dichlorophenyl)methyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[(2,6-dichlorophenyl)methyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one (CID 7629149) is 3-[(2,6-dichlorophenyl)methyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[(2,6-dichlorophenyl)methyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[(2,6-dichlorophenyl)methyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one is Cc1ccc(-c2csc3ncn(Cc4c(Cl)cccc4Cl)c(=O)c23)cc1.
What is the InChIKey of 3-[(2,6-dichlorophenyl)methyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one?
The InChIKey is OVFHGNPULHYMPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl2N2OS/c1-12-5-7-13(8-6-12)15-10-26-19-18(15)20(25)24(11-23-19)9-14-16(21)3-2-4-17(14)22/h2-8,10-11H,9H2,1H3.
What are the key properties of 3-[(2,6-dichlorophenyl)methyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one?
3-[(2,6-dichlorophenyl)methyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one has a molecular weight of 401.32 g/mol, XLogP of 5.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,6-dichlorophenyl)methyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 7629149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).