3-(3-methoxyphenyl)-1-[(3-methylphenyl)methyl]-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione

C25H20N2O3S — CID 20875497

IUPAC3-(3-methoxyphenyl)-1-[(3-methylphenyl)methyl]-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione
SMILESCOc1cccc(-n2c(=O)c3sc4ccccc4c3n(Cc3cccc(C)c3)c2=O)c1
InChIInChI=1S/C25H20N2O3S/c1-16-7-5-8-17(13-16)15-26-22-20-11-3-4-12-21(20)31-23(22)24(28)27(25(26)29)18-9-6-10-19(14-18)30-2/h3-14H,15H2,1-2H3
InChIKeyDOSRFBJAVRMZCG-UHFFFAOYSA-N
MW428.51 g/mol
LogP4.73
Rot. Bonds4

About 3-(3-methoxyphenyl)-1-[(3-methylphenyl)methyl]-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione

3-(3-methoxyphenyl)-1-[(3-methylphenyl)methyl]-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione (PubChem CID 20875497) has the molecular formula C25H20N2O3S and a molecular weight of 428.51 g/mol. Its IUPAC name is 3-(3-methoxyphenyl)-1-[(3-methylphenyl)methyl]-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-(3-methoxyphenyl)-1-[(3-methylphenyl)methyl]-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione
PubChem CID20875497
Molecular FormulaC25H20N2O3S
Molecular Weight428.51 g/mol
Exact Mass428.12
IUPAC Name3-(3-methoxyphenyl)-1-[(3-methylphenyl)methyl]-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione
SMILESCOc1cccc(-n2c(=O)c3sc4ccccc4c3n(Cc3cccc(C)c3)c2=O)c1
InChIInChI=1S/C25H20N2O3S/c1-16-7-5-8-17(13-16)15-26-22-20-11-3-4-12-21(20)31-23(22)24(28)27(25(26)29)18-9-6-10-19(14-18)30-2/h3-14H,15H2,1-2H3
InChIKeyDOSRFBJAVRMZCG-UHFFFAOYSA-N
XLogP4.73
TPSA53.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-methoxyphenyl)-1-[(3-methylphenyl)methyl]-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione
CID 20875613
N-(4-methoxyphenyl)-2-[3-(3-methoxyphenyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]acetamide
CID 20875488
1-benzyl-3-(4-chlorophenyl)-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione
CID 16804670
2-[3-(3-fluoro-4-methylphenyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]-N-(3-methoxyphenyl)acetamide
CID 20875644
2-[3-(3-chlorophenyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]-N-(2,4-dimethoxyphenyl)acetamide
CID 22424286
N-(2,5-dimethylphenyl)-2-[3-(4-methoxyphenyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]acetamide
CID 20875608
3-(5-chloro-2-methylphenyl)-1-[(4-fluorophenyl)methyl]-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione
CID 20875571
3-(3-methoxyphenyl)-7-[(3-methylphenyl)methyl]-1-(2-methylpropyl)purine-2,6-dione
CID 46047704
8-methoxy-5-methyl-3-(3-methylphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrimido[5,4-b]indole-2,4-dione
CID 20914568
1-benzyl-3-(3-methylphenyl)thieno[3,2-d]pyrimidine-2,4-dione
CID 53331547
3-(2-chlorophenyl)-1-[(2,5-dimethylphenyl)methyl]-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione
CID 20875552
2-[3-(5-chloro-2-methylphenyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]-N-(3-methoxyphenyl)acetamide
CID 22424223

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxyphenyl)-1-[(3-methylphenyl)methyl]-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 3-(3-methoxyphenyl)-1-[(3-methylphenyl)methyl]-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione (CID 20875497) is 3-(3-methoxyphenyl)-1-[(3-methylphenyl)methyl]-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-(3-methoxyphenyl)-1-[(3-methylphenyl)methyl]-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-(3-methoxyphenyl)-1-[(3-methylphenyl)methyl]-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione is COc1cccc(-n2c(=O)c3sc4ccccc4c3n(Cc3cccc(C)c3)c2=O)c1.
What is the InChIKey of 3-(3-methoxyphenyl)-1-[(3-methylphenyl)methyl]-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione?
The InChIKey is DOSRFBJAVRMZCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O3S/c1-16-7-5-8-17(13-16)15-26-22-20-11-3-4-12-21(20)31-23(22)24(28)27(25(26)29)18-9-6-10-19(14-18)30-2/h3-14H,15H2,1-2H3.
What are the key properties of 3-(3-methoxyphenyl)-1-[(3-methylphenyl)methyl]-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione?
3-(3-methoxyphenyl)-1-[(3-methylphenyl)methyl]-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione has a molecular weight of 428.51 g/mol, XLogP of 4.73, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxyphenyl)-1-[(3-methylphenyl)methyl]-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 20875497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).