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

C13H10N2O2S — CID 56686605

IUPAC3-benzyl-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESO=c1[nH]c2ccsc2c(=O)n1Cc1ccccc1
InChIInChI=1S/C13H10N2O2S/c16-12-11-10(6-7-18-11)14-13(17)15(12)8-9-4-2-1-3-5-9/h1-7H,8H2,(H,14,17)
InChIKeyZKKPXEWWIAZFRG-UHFFFAOYSA-N
MW258.30 g/mol
LogP1.80
Rot. Bonds2

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

3-benzyl-1H-thieno[3,2-d]pyrimidine-2,4-dione (PubChem CID 56686605) has the molecular formula C13H10N2O2S and a molecular weight of 258.30 g/mol. Its IUPAC name is 3-benzyl-1H-thieno[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-benzyl-1H-thieno[3,2-d]pyrimidine-2,4-dione
PubChem CID56686605
Molecular FormulaC13H10N2O2S
Molecular Weight258.30 g/mol
Exact Mass258.05
IUPAC Name3-benzyl-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESO=c1[nH]c2ccsc2c(=O)n1Cc1ccccc1
InChIInChI=1S/C13H10N2O2S/c16-12-11-10(6-7-18-11)14-13(17)15(12)8-9-4-2-1-3-5-9/h1-7H,8H2,(H,14,17)
InChIKeyZKKPXEWWIAZFRG-UHFFFAOYSA-N
XLogP1.80
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4-methoxyphenyl)methyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 45030945
3-[(3-ethoxyphenyl)methyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 45030947
3-(2-hydroxyethyl)-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 2732863
3-benzyl-6-methyl-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 143665036
3-[5-(4-benzylpiperazin-1-yl)-5-oxopentyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 16811818
3-[[4-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 6619096
2-sulfanylidene-3-(thiophen-3-ylmethyl)-1H-thieno[3,2-d]pyrimidin-4-one
CID 63246577
3-[2-(4-methylphenyl)ethyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 56771750
N-(3,4-dichlorophenyl)-4-[(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)methyl]benzamide
CID 15944830
5-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-phenylpentanamide
CID 22422855
3-(2,2-dimethoxyethyl)-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 56686615
3-[3-(dimethylamino)propyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 56686617

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 3-benzyl-1H-thieno[3,2-d]pyrimidine-2,4-dione (CID 56686605) is 3-benzyl-1H-thieno[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-benzyl-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-benzyl-1H-thieno[3,2-d]pyrimidine-2,4-dione is O=c1[nH]c2ccsc2c(=O)n1Cc1ccccc1.
What is the InChIKey of 3-benzyl-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The InChIKey is ZKKPXEWWIAZFRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O2S/c16-12-11-10(6-7-18-11)14-13(17)15(12)8-9-4-2-1-3-5-9/h1-7H,8H2,(H,14,17).
What are the key properties of 3-benzyl-1H-thieno[3,2-d]pyrimidine-2,4-dione?
3-benzyl-1H-thieno[3,2-d]pyrimidine-2,4-dione has a molecular weight of 258.30 g/mol, XLogP of 1.80, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1H-thieno[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 56686605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).