6-(1,3-benzodioxol-5-yl)-3-benzyl-5-methyl-1H-thieno[2,3-d]pyrimidine-2,4-dione

C21H16N2O4S — CID 167495676

IUPAC6-(1,3-benzodioxol-5-yl)-3-benzyl-5-methyl-1H-thieno[2,3-d]pyrimidine-2,4-dione
SMILESCc1c(-c2ccc3c(c2)OCO3)sc2[nH]c(=O)n(Cc3ccccc3)c(=O)c12
InChIInChI=1S/C21H16N2O4S/c1-12-17-19(28-18(12)14-7-8-15-16(9-14)27-11-26-15)22-21(25)23(20(17)24)10-13-5-3-2-4-6-13/h2-9H,10-11H2,1H3,(H,22,25)
InChIKeyFREMILMIMLBPCW-UHFFFAOYSA-N
MW392.44 g/mol
LogP3.50
Rot. Bonds3

About 6-(1,3-benzodioxol-5-yl)-3-benzyl-5-methyl-1H-thieno[2,3-d]pyrimidine-2,4-dione

6-(1,3-benzodioxol-5-yl)-3-benzyl-5-methyl-1H-thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 167495676) has the molecular formula C21H16N2O4S and a molecular weight of 392.44 g/mol. Its IUPAC name is 6-(1,3-benzodioxol-5-yl)-3-benzyl-5-methyl-1H-thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(1,3-benzodioxol-5-yl)-3-benzyl-5-methyl-1H-thieno[2,3-d]pyrimidine-2,4-dione
PubChem CID167495676
Molecular FormulaC21H16N2O4S
Molecular Weight392.44 g/mol
Exact Mass392.08
IUPAC Name6-(1,3-benzodioxol-5-yl)-3-benzyl-5-methyl-1H-thieno[2,3-d]pyrimidine-2,4-dione
SMILESCc1c(-c2ccc3c(c2)OCO3)sc2[nH]c(=O)n(Cc3ccccc3)c(=O)c12
InChIInChI=1S/C21H16N2O4S/c1-12-17-19(28-18(12)14-7-8-15-16(9-14)27-11-26-15)22-21(25)23(20(17)24)10-13-5-3-2-4-6-13/h2-9H,10-11H2,1H3,(H,22,25)
InChIKeyFREMILMIMLBPCW-UHFFFAOYSA-N
XLogP3.50
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzodioxol-5-yl)-3-benzyl-5-methyl-1H-thieno[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 6-(1,3-benzodioxol-5-yl)-3-benzyl-5-methyl-1H-thieno[2,3-d]pyrimidine-2,4-dione (CID 167495676) is 6-(1,3-benzodioxol-5-yl)-3-benzyl-5-methyl-1H-thieno[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 6-(1,3-benzodioxol-5-yl)-3-benzyl-5-methyl-1H-thieno[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-(1,3-benzodioxol-5-yl)-3-benzyl-5-methyl-1H-thieno[2,3-d]pyrimidine-2,4-dione is Cc1c(-c2ccc3c(c2)OCO3)sc2[nH]c(=O)n(Cc3ccccc3)c(=O)c12.
What is the InChIKey of 6-(1,3-benzodioxol-5-yl)-3-benzyl-5-methyl-1H-thieno[2,3-d]pyrimidine-2,4-dione?
The InChIKey is FREMILMIMLBPCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O4S/c1-12-17-19(28-18(12)14-7-8-15-16(9-14)27-11-26-15)22-21(25)23(20(17)24)10-13-5-3-2-4-6-13/h2-9H,10-11H2,1H3,(H,22,25).
What are the key properties of 6-(1,3-benzodioxol-5-yl)-3-benzyl-5-methyl-1H-thieno[2,3-d]pyrimidine-2,4-dione?
6-(1,3-benzodioxol-5-yl)-3-benzyl-5-methyl-1H-thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 392.44 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzodioxol-5-yl)-3-benzyl-5-methyl-1H-thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 167495676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).