1-benzyl-3-hydroxy-5-methylthieno[2,3-d]pyrimidine-2,4-dione

C14H12N2O3S — CID 11551001

IUPAC1-benzyl-3-hydroxy-5-methylthieno[2,3-d]pyrimidine-2,4-dione
SMILESCc1csc2c1c(=O)n(O)c(=O)n2Cc1ccccc1
InChIInChI=1S/C14H12N2O3S/c1-9-8-20-13-11(9)12(17)16(19)14(18)15(13)7-10-5-3-2-4-6-10/h2-6,8,19H,7H2,1H3
InChIKeyTWKGDKPYCBTGHU-UHFFFAOYSA-N
MW288.33 g/mol
LogP1.82
Rot. Bonds2

About 1-benzyl-3-hydroxy-5-methylthieno[2,3-d]pyrimidine-2,4-dione

1-benzyl-3-hydroxy-5-methylthieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 11551001) has the molecular formula C14H12N2O3S and a molecular weight of 288.33 g/mol. Its IUPAC name is 1-benzyl-3-hydroxy-5-methylthieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-benzyl-3-hydroxy-5-methylthieno[2,3-d]pyrimidine-2,4-dione
PubChem CID11551001
Molecular FormulaC14H12N2O3S
Molecular Weight288.33 g/mol
Exact Mass288.06
IUPAC Name1-benzyl-3-hydroxy-5-methylthieno[2,3-d]pyrimidine-2,4-dione
SMILESCc1csc2c1c(=O)n(O)c(=O)n2Cc1ccccc1
InChIInChI=1S/C14H12N2O3S/c1-9-8-20-13-11(9)12(17)16(19)14(18)15(13)7-10-5-3-2-4-6-10/h2-6,8,19H,7H2,1H3
InChIKeyTWKGDKPYCBTGHU-UHFFFAOYSA-N
XLogP1.82
TPSA64.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-hydroxy-5-methylthieno[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 1-benzyl-3-hydroxy-5-methylthieno[2,3-d]pyrimidine-2,4-dione (CID 11551001) is 1-benzyl-3-hydroxy-5-methylthieno[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1-benzyl-3-hydroxy-5-methylthieno[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 1-benzyl-3-hydroxy-5-methylthieno[2,3-d]pyrimidine-2,4-dione is Cc1csc2c1c(=O)n(O)c(=O)n2Cc1ccccc1.
What is the InChIKey of 1-benzyl-3-hydroxy-5-methylthieno[2,3-d]pyrimidine-2,4-dione?
The InChIKey is TWKGDKPYCBTGHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O3S/c1-9-8-20-13-11(9)12(17)16(19)14(18)15(13)7-10-5-3-2-4-6-10/h2-6,8,19H,7H2,1H3.
What are the key properties of 1-benzyl-3-hydroxy-5-methylthieno[2,3-d]pyrimidine-2,4-dione?
1-benzyl-3-hydroxy-5-methylthieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 288.33 g/mol, XLogP of 1.82, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-hydroxy-5-methylthieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 11551001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).