6-benzyl-3-hydroxy-1H-thieno[2,3-d]pyrimidine-2,4-dione

C13H10N2O3S — CID 134693782

IUPAC6-benzyl-3-hydroxy-1H-thieno[2,3-d]pyrimidine-2,4-dione
SMILESO=c1[nH]c2sc(Cc3ccccc3)cc2c(=O)n1O
InChIInChI=1S/C13H10N2O3S/c16-12-10-7-9(6-8-4-2-1-3-5-8)19-11(10)14-13(17)15(12)18/h1-5,7,18H,6H2,(H,14,17)
InChIKeyBATRIMGMBZXTOT-UHFFFAOYSA-N
MW274.30 g/mol
LogP1.58
Rot. Bonds2

About 6-benzyl-3-hydroxy-1H-thieno[2,3-d]pyrimidine-2,4-dione

6-benzyl-3-hydroxy-1H-thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 134693782) has the molecular formula C13H10N2O3S and a molecular weight of 274.30 g/mol. Its IUPAC name is 6-benzyl-3-hydroxy-1H-thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-benzyl-3-hydroxy-1H-thieno[2,3-d]pyrimidine-2,4-dione
PubChem CID134693782
Molecular FormulaC13H10N2O3S
Molecular Weight274.30 g/mol
Exact Mass274.04
IUPAC Name6-benzyl-3-hydroxy-1H-thieno[2,3-d]pyrimidine-2,4-dione
SMILESO=c1[nH]c2sc(Cc3ccccc3)cc2c(=O)n1O
InChIInChI=1S/C13H10N2O3S/c16-12-10-7-9(6-8-4-2-1-3-5-8)19-11(10)14-13(17)15(12)18/h1-5,7,18H,6H2,(H,14,17)
InChIKeyBATRIMGMBZXTOT-UHFFFAOYSA-N
XLogP1.58
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.30
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 6-benzyl-3-hydroxy-1H-thieno[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 6-benzyl-3-hydroxy-1H-thieno[2,3-d]pyrimidine-2,4-dione (CID 134693782) is 6-benzyl-3-hydroxy-1H-thieno[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 6-benzyl-3-hydroxy-1H-thieno[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-benzyl-3-hydroxy-1H-thieno[2,3-d]pyrimidine-2,4-dione is O=c1[nH]c2sc(Cc3ccccc3)cc2c(=O)n1O.
What is the InChIKey of 6-benzyl-3-hydroxy-1H-thieno[2,3-d]pyrimidine-2,4-dione?
The InChIKey is BATRIMGMBZXTOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O3S/c16-12-10-7-9(6-8-4-2-1-3-5-8)19-11(10)14-13(17)15(12)18/h1-5,7,18H,6H2,(H,14,17).
What are the key properties of 6-benzyl-3-hydroxy-1H-thieno[2,3-d]pyrimidine-2,4-dione?
6-benzyl-3-hydroxy-1H-thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 274.30 g/mol, XLogP of 1.58, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-3-hydroxy-1H-thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 134693782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).