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

C25H20N2O3S — CID 20875613

IUPAC3-(4-methoxyphenyl)-1-[(3-methylphenyl)methyl]-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione
SMILESCOc1ccc(-n2c(=O)c3sc4ccccc4c3n(Cc3cccc(C)c3)c2=O)cc1
InChIInChI=1S/C25H20N2O3S/c1-16-6-5-7-17(14-16)15-26-22-20-8-3-4-9-21(20)31-23(22)24(28)27(25(26)29)18-10-12-19(30-2)13-11-18/h3-14H,15H2,1-2H3
InChIKeyKIPZORGYZFQJLR-UHFFFAOYSA-N
MW428.51 g/mol
LogP4.73
Rot. Bonds4

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

3-(4-methoxyphenyl)-1-[(3-methylphenyl)methyl]-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione (PubChem CID 20875613) has the molecular formula C25H20N2O3S and a molecular weight of 428.51 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-1-[(3-methylphenyl)methyl]-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-1-[(3-methylphenyl)methyl]-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione
PubChem CID20875613
Molecular FormulaC25H20N2O3S
Molecular Weight428.51 g/mol
Exact Mass428.12
IUPAC Name3-(4-methoxyphenyl)-1-[(3-methylphenyl)methyl]-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione
SMILESCOc1ccc(-n2c(=O)c3sc4ccccc4c3n(Cc3cccc(C)c3)c2=O)cc1
InChIInChI=1S/C25H20N2O3S/c1-16-6-5-7-17(14-16)15-26-22-20-8-3-4-9-21(20)31-23(22)24(28)27(25(26)29)18-10-12-19(30-2)13-11-18/h3-14H,15H2,1-2H3
InChIKeyKIPZORGYZFQJLR-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-(3-methoxyphenyl)-1-[(3-methylphenyl)methyl]-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione
CID 20875497
1-benzyl-3-(4-chlorophenyl)-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione
CID 16804670
N-(2,5-dimethylphenyl)-2-[3-(4-methoxyphenyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]acetamide
CID 20875608
N-(4-methoxyphenyl)-2-[3-(3-methoxyphenyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]acetamide
CID 20875488
2-[3-(3-fluoro-4-methylphenyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]-N-(3-methoxyphenyl)acetamide
CID 20875644
3-(4-methoxyphenyl)-1-[(3-nitrophenyl)methyl]quinazoline-2,4-dione
CID 46247353
3-(5-chloro-2-methylphenyl)-1-[(4-fluorophenyl)methyl]-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione
CID 20875571
11-[(4-methoxyphenyl)methyl]-9,14-dithia-11-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,15,17,19-octaen-12-one
CID 11676281
2-[3-(3-chlorophenyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]-N-(2,4-dimethoxyphenyl)acetamide
CID 22424286
2-[3-(4-ethylphenyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]-N-(2-methoxyphenyl)acetamide
CID 20875532
3-(2-chlorophenyl)-1-[(2,5-dimethylphenyl)methyl]-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione
CID 20875552
3-(4-ethoxyphenyl)-5,6-dimethyl-1-[(3-methylphenyl)methyl]thieno[2,3-d]pyrimidine-2,4-dione
CID 22428388

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-1-[(3-methylphenyl)methyl]-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 3-(4-methoxyphenyl)-1-[(3-methylphenyl)methyl]-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione (CID 20875613) is 3-(4-methoxyphenyl)-1-[(3-methylphenyl)methyl]-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-(4-methoxyphenyl)-1-[(3-methylphenyl)methyl]-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-(4-methoxyphenyl)-1-[(3-methylphenyl)methyl]-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione is COc1ccc(-n2c(=O)c3sc4ccccc4c3n(Cc3cccc(C)c3)c2=O)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-1-[(3-methylphenyl)methyl]-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione?
The InChIKey is KIPZORGYZFQJLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O3S/c1-16-6-5-7-17(14-16)15-26-22-20-8-3-4-9-21(20)31-23(22)24(28)27(25(26)29)18-10-12-19(30-2)13-11-18/h3-14H,15H2,1-2H3.
What are the key properties of 3-(4-methoxyphenyl)-1-[(3-methylphenyl)methyl]-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione?
3-(4-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-(4-methoxyphenyl)-1-[(3-methylphenyl)methyl]-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 20875613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).