3-hydroxy-1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-5-methylthieno[2,3-d]pyrimidine-2,4-dione

C16H14N2O6S — CID 11405789

IUPAC3-hydroxy-1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-5-methylthieno[2,3-d]pyrimidine-2,4-dione
SMILESCOc1cc(Cn2c(=O)n(O)c(=O)c3c(C)csc32)cc2c1OCO2
InChIInChI=1S/C16H14N2O6S/c1-8-6-25-15-12(8)14(19)18(21)16(20)17(15)5-9-3-10(22-2)13-11(4-9)23-7-24-13/h3-4,6,21H,5,7H2,1-2H3
InChIKeyQSJHVKLMLSCTRZ-UHFFFAOYSA-N
MW362.36 g/mol
LogP1.56
Rot. Bonds3

About 3-hydroxy-1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-5-methylthieno[2,3-d]pyrimidine-2,4-dione

3-hydroxy-1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-5-methylthieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 11405789) has the molecular formula C16H14N2O6S and a molecular weight of 362.36 g/mol. Its IUPAC name is 3-hydroxy-1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-5-methylthieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-hydroxy-1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-5-methylthieno[2,3-d]pyrimidine-2,4-dione
PubChem CID11405789
Molecular FormulaC16H14N2O6S
Molecular Weight362.36 g/mol
Exact Mass362.06
IUPAC Name3-hydroxy-1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-5-methylthieno[2,3-d]pyrimidine-2,4-dione
SMILESCOc1cc(Cn2c(=O)n(O)c(=O)c3c(C)csc32)cc2c1OCO2
InChIInChI=1S/C16H14N2O6S/c1-8-6-25-15-12(8)14(19)18(21)16(20)17(15)5-9-3-10(22-2)13-11(4-9)23-7-24-13/h3-4,6,21H,5,7H2,1-2H3
InChIKeyQSJHVKLMLSCTRZ-UHFFFAOYSA-N
XLogP1.56
TPSA91.92 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.36
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 3-hydroxy-1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-5-methylthieno[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 3-hydroxy-1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-5-methylthieno[2,3-d]pyrimidine-2,4-dione (CID 11405789) is 3-hydroxy-1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-5-methylthieno[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-hydroxy-1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-5-methylthieno[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-hydroxy-1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-5-methylthieno[2,3-d]pyrimidine-2,4-dione is COc1cc(Cn2c(=O)n(O)c(=O)c3c(C)csc32)cc2c1OCO2.
What is the InChIKey of 3-hydroxy-1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-5-methylthieno[2,3-d]pyrimidine-2,4-dione?
The InChIKey is QSJHVKLMLSCTRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O6S/c1-8-6-25-15-12(8)14(19)18(21)16(20)17(15)5-9-3-10(22-2)13-11(4-9)23-7-24-13/h3-4,6,21H,5,7H2,1-2H3.
What are the key properties of 3-hydroxy-1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-5-methylthieno[2,3-d]pyrimidine-2,4-dione?
3-hydroxy-1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-5-methylthieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 362.36 g/mol, XLogP of 1.56, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-5-methylthieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 11405789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).