1-benzyl-5-(4-methoxyphenyl)-3-methylthieno[2,3-d]pyrimidine-2,4-dione

C21H18N2O3S — CID 39348633

IUPAC1-benzyl-5-(4-methoxyphenyl)-3-methylthieno[2,3-d]pyrimidine-2,4-dione
SMILESCOc1ccc(-c2csc3c2c(=O)n(C)c(=O)n3Cc2ccccc2)cc1
InChIInChI=1S/C21H18N2O3S/c1-22-19(24)18-17(15-8-10-16(26-2)11-9-15)13-27-20(18)23(21(22)25)12-14-6-4-3-5-7-14/h3-11,13H,12H2,1-2H3
InChIKeyZTYJSCCJCYXXNP-UHFFFAOYSA-N
MW378.45 g/mol
LogP3.49
Rot. Bonds4

About 1-benzyl-5-(4-methoxyphenyl)-3-methylthieno[2,3-d]pyrimidine-2,4-dione

1-benzyl-5-(4-methoxyphenyl)-3-methylthieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 39348633) has the molecular formula C21H18N2O3S and a molecular weight of 378.45 g/mol. Its IUPAC name is 1-benzyl-5-(4-methoxyphenyl)-3-methylthieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-benzyl-5-(4-methoxyphenyl)-3-methylthieno[2,3-d]pyrimidine-2,4-dione
PubChem CID39348633
Molecular FormulaC21H18N2O3S
Molecular Weight378.45 g/mol
Exact Mass378.10
IUPAC Name1-benzyl-5-(4-methoxyphenyl)-3-methylthieno[2,3-d]pyrimidine-2,4-dione
SMILESCOc1ccc(-c2csc3c2c(=O)n(C)c(=O)n3Cc2ccccc2)cc1
InChIInChI=1S/C21H18N2O3S/c1-22-19(24)18-17(15-8-10-16(26-2)11-9-15)13-27-20(18)23(21(22)25)12-14-6-4-3-5-7-14/h3-11,13H,12H2,1-2H3
InChIKeyZTYJSCCJCYXXNP-UHFFFAOYSA-N
XLogP3.49
TPSA53.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-(4-methoxyphenyl)-3-methylthieno[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 1-benzyl-5-(4-methoxyphenyl)-3-methylthieno[2,3-d]pyrimidine-2,4-dione (CID 39348633) is 1-benzyl-5-(4-methoxyphenyl)-3-methylthieno[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1-benzyl-5-(4-methoxyphenyl)-3-methylthieno[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 1-benzyl-5-(4-methoxyphenyl)-3-methylthieno[2,3-d]pyrimidine-2,4-dione is COc1ccc(-c2csc3c2c(=O)n(C)c(=O)n3Cc2ccccc2)cc1.
What is the InChIKey of 1-benzyl-5-(4-methoxyphenyl)-3-methylthieno[2,3-d]pyrimidine-2,4-dione?
The InChIKey is ZTYJSCCJCYXXNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O3S/c1-22-19(24)18-17(15-8-10-16(26-2)11-9-15)13-27-20(18)23(21(22)25)12-14-6-4-3-5-7-14/h3-11,13H,12H2,1-2H3.
What are the key properties of 1-benzyl-5-(4-methoxyphenyl)-3-methylthieno[2,3-d]pyrimidine-2,4-dione?
1-benzyl-5-(4-methoxyphenyl)-3-methylthieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 378.45 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-(4-methoxyphenyl)-3-methylthieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 39348633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).