3-benzyl-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one

C13H10N2OS2 — CID 2117383

IUPAC3-benzyl-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
SMILESO=c1c2sccc2[nH]c(=S)n1Cc1ccccc1
InChIInChI=1S/C13H10N2OS2/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)
InChIKeyOPQCANYPSHWIDV-UHFFFAOYSA-N
MW274.37 g/mol
LogP3.17
Rot. Bonds2

About 3-benzyl-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one

3-benzyl-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 2117383) has the molecular formula C13H10N2OS2 and a molecular weight of 274.37 g/mol. Its IUPAC name is 3-benzyl-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-benzyl-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
PubChem CID2117383
Molecular FormulaC13H10N2OS2
Molecular Weight274.37 g/mol
Exact Mass274.02
IUPAC Name3-benzyl-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
SMILESO=c1c2sccc2[nH]c(=S)n1Cc1ccccc1
InChIInChI=1S/C13H10N2OS2/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)
InChIKeyOPQCANYPSHWIDV-UHFFFAOYSA-N
XLogP3.17
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.37
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-Hydroxy-6-phenyl-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 11514445
1-(3-Bromo-benzyl)-3-hydroxy-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 11544874
2-thiophen-2-yl-2,3-dihydro-1H-quinazolin-4-one
CID 658113
6-phenyl-3-(prop-2-en-1-yl)-2-sulfanyl-3H,4H-thieno[3,2-d]pyrimidin-4-one
CID 2471294
3-(3-Methoxy-propyl)-1-(2-methyl-benzyl)-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 6486348
3-(3-Methoxy-propyl)-1-(3-methyl-benzyl)-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 6486354
3-(3-Methoxy-propyl)-1-(4-methyl-benzyl)-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 6486361
1-(3-Bromo-benzyl)-3-methyl-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 6486594
5-(2,4-dioxo-1,4-dihydrothieno[3,2-d]pyrimidin-3(2H)-yl)-N-(3-methylbutyl)pentanamide
CID 16195422
N,N-diethyl-2-mercapto-5-methyl-4-oxo-3-phenyl-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxamide
CID 1075653
N-(2-aminophenyl)-4-((2,4-dioxo-1,2-dihydrothieno[3,2-d]pyrimidin-3(4H)-yl)methyl)benzamide
CID 10157327
N-(2-aminophenyl)-4-((1-ethyl-2,4-dioxo-1,2-dihydrothieno[3,2-d]pyrimidin-3(4H)-yl)methyl)benzamide
CID 10202306

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-benzyl-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one (CID 2117383) is 3-benzyl-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-benzyl-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-benzyl-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one is O=c1c2sccc2[nH]c(=S)n1Cc1ccccc1.
What is the InChIKey of 3-benzyl-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is OPQCANYPSHWIDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2OS2/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-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one?
3-benzyl-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 274.37 g/mol, XLogP of 3.17, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 2117383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).