1-[(2,5-dimethylphenyl)methyl]-3-(2-phenylethyl)-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione

C27H24N2O2S — CID 20875510

IUPAC1-[(2,5-dimethylphenyl)methyl]-3-(2-phenylethyl)-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione
SMILESCc1ccc(C)c(Cn2c(=O)n(CCc3ccccc3)c(=O)c3sc4ccccc4c32)c1
InChIInChI=1S/C27H24N2O2S/c1-18-12-13-19(2)21(16-18)17-29-24-22-10-6-7-11-23(22)32-25(24)26(30)28(27(29)31)15-14-20-8-4-3-5-9-20/h3-13,16H,14-15,17H2,1-2H3
InChIKeyYMILQLADDIPKRK-UHFFFAOYSA-N
MW440.57 g/mol
LogP5.29
Rot. Bonds5

About 1-[(2,5-dimethylphenyl)methyl]-3-(2-phenylethyl)-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione

1-[(2,5-dimethylphenyl)methyl]-3-(2-phenylethyl)-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione (PubChem CID 20875510) has the molecular formula C27H24N2O2S and a molecular weight of 440.57 g/mol. Its IUPAC name is 1-[(2,5-dimethylphenyl)methyl]-3-(2-phenylethyl)-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2,5-dimethylphenyl)methyl]-3-(2-phenylethyl)-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione
PubChem CID20875510
Molecular FormulaC27H24N2O2S
Molecular Weight440.57 g/mol
Exact Mass440.16
IUPAC Name1-[(2,5-dimethylphenyl)methyl]-3-(2-phenylethyl)-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione
SMILESCc1ccc(C)c(Cn2c(=O)n(CCc3ccccc3)c(=O)c3sc4ccccc4c32)c1
InChIInChI=1S/C27H24N2O2S/c1-18-12-13-19(2)21(16-18)17-29-24-22-10-6-7-11-23(22)32-25(24)26(30)28(27(29)31)15-14-20-8-4-3-5-9-20/h3-13,16H,14-15,17H2,1-2H3
InChIKeyYMILQLADDIPKRK-UHFFFAOYSA-N
XLogP5.29
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.57
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-chlorophenyl)-1-[(2,5-dimethylphenyl)methyl]-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione
CID 20875552
3-(3-methoxyphenyl)-1-[(3-methylphenyl)methyl]-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione
CID 20875497
3-(4-methoxyphenyl)-1-[(3-methylphenyl)methyl]-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione
CID 20875613
9-[(2,5-dimethylphenyl)methyl]carbazole
CID 174908792
2-[3-[(2-hydroxyphenyl)methyl]-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]-N-(2-methoxy-4-methylphenyl)acetamide
CID 71263791
1-benzyl-3-(4-chlorophenyl)-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione
CID 16804670
3-[(2,5-dimethylphenyl)methyl]-1-methyl-9-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 16626927
3-(5-chloro-2-methylphenyl)-1-[(4-fluorophenyl)methyl]-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione
CID 20875571
3-[[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one
CID 18553885
2-[3-(2-methoxyethyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]acetamide
CID 20875456
(7S)-3-[(2,5-dimethylphenyl)methyl]-1,7-dimethyl-9-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 51455889
2-[3-(furan-2-ylmethyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]-N-(3-phenylpropyl)acetamide
CID 22424364

Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-dimethylphenyl)methyl]-3-(2-phenylethyl)-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2,5-dimethylphenyl)methyl]-3-(2-phenylethyl)-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione (CID 20875510) is 1-[(2,5-dimethylphenyl)methyl]-3-(2-phenylethyl)-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2,5-dimethylphenyl)methyl]-3-(2-phenylethyl)-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2,5-dimethylphenyl)methyl]-3-(2-phenylethyl)-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione is Cc1ccc(C)c(Cn2c(=O)n(CCc3ccccc3)c(=O)c3sc4ccccc4c32)c1.
What is the InChIKey of 1-[(2,5-dimethylphenyl)methyl]-3-(2-phenylethyl)-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione?
The InChIKey is YMILQLADDIPKRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O2S/c1-18-12-13-19(2)21(16-18)17-29-24-22-10-6-7-11-23(22)32-25(24)26(30)28(27(29)31)15-14-20-8-4-3-5-9-20/h3-13,16H,14-15,17H2,1-2H3.
What are the key properties of 1-[(2,5-dimethylphenyl)methyl]-3-(2-phenylethyl)-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione?
1-[(2,5-dimethylphenyl)methyl]-3-(2-phenylethyl)-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione has a molecular weight of 440.57 g/mol, XLogP of 5.29, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-dimethylphenyl)methyl]-3-(2-phenylethyl)-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 20875510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).