3-[(3-methyl-4-pyridinyl)methyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one

C13H11N3OS2 — CID 114701241

IUPAC3-[(3-methyl-4-pyridinyl)methyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1cnccc1Cn1c(=S)[nH]c2sccc2c1=O
InChIInChI=1S/C13H11N3OS2/c1-8-6-14-4-2-9(8)7-16-12(17)10-3-5-19-11(10)15-13(16)18/h2-6H,7H2,1H3,(H,15,18)
InChIKeyRSTKCDBHDPYDOP-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.87
Rot. Bonds2

About 3-[(3-methyl-4-pyridinyl)methyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one

3-[(3-methyl-4-pyridinyl)methyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 114701241) has the molecular formula C13H11N3OS2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 3-[(3-methyl-4-pyridinyl)methyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(3-methyl-4-pyridinyl)methyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
PubChem CID114701241
Molecular FormulaC13H11N3OS2
Molecular Weight289.38 g/mol
Exact Mass289.03
IUPAC Name3-[(3-methyl-4-pyridinyl)methyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1cnccc1Cn1c(=S)[nH]c2sccc2c1=O
InChIInChI=1S/C13H11N3OS2/c1-8-6-14-4-2-9(8)7-16-12(17)10-3-5-19-11(10)15-13(16)18/h2-6H,7H2,1H3,(H,15,18)
InChIKeyRSTKCDBHDPYDOP-UHFFFAOYSA-N
XLogP2.87
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2-methylpropyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 43420058
3-[(2,4-difluorophenyl)methyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 62228135
6-methyl-3-[(3-methyl-4-pyridinyl)methyl]-1H-imidazo[4,5-b]pyridine-2-thione
CID 114701133
3-(2-methoxyethyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 16767839
3-(2-propan-2-yloxyethyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 113450543
3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 114538137
3-hexyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 60730145
ethyl 2-(4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-3-yl)acetate
CID 60811370
3-(3-methoxypropyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 16767686
3-(4-methylpentyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 63004459
3-(3-ethoxypropyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 43420059
3-[2-(3-methylphenyl)ethyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 62312858

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methyl-4-pyridinyl)methyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[(3-methyl-4-pyridinyl)methyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (CID 114701241) is 3-[(3-methyl-4-pyridinyl)methyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[(3-methyl-4-pyridinyl)methyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[(3-methyl-4-pyridinyl)methyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is Cc1cnccc1Cn1c(=S)[nH]c2sccc2c1=O.
What is the InChIKey of 3-[(3-methyl-4-pyridinyl)methyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is RSTKCDBHDPYDOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3OS2/c1-8-6-14-4-2-9(8)7-16-12(17)10-3-5-19-11(10)15-13(16)18/h2-6H,7H2,1H3,(H,15,18).
What are the key properties of 3-[(3-methyl-4-pyridinyl)methyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
3-[(3-methyl-4-pyridinyl)methyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 289.38 g/mol, XLogP of 2.87, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methyl-4-pyridinyl)methyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 114701241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).