5-methyl-6-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one

C13H10N2OS2 — CID 44817562

IUPAC5-methyl-6-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1c(-c2ccccc2)sc2[nH]c(=S)[nH]c(=O)c12
InChIInChI=1S/C13H10N2OS2/c1-7-9-11(16)14-13(17)15-12(9)18-10(7)8-5-3-2-4-6-8/h2-6H,1H3,(H2,14,15,16,17)
InChIKeySBGZTCKLTUBIAD-UHFFFAOYSA-N
MW274.37 g/mol
LogP3.62
Rot. Bonds1

About 5-methyl-6-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one

5-methyl-6-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 44817562) has the molecular formula C13H10N2OS2 and a molecular weight of 274.37 g/mol. Its IUPAC name is 5-methyl-6-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-methyl-6-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
PubChem CID44817562
Molecular FormulaC13H10N2OS2
Molecular Weight274.37 g/mol
Exact Mass274.02
IUPAC Name5-methyl-6-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1c(-c2ccccc2)sc2[nH]c(=S)[nH]c(=O)c12
InChIInChI=1S/C13H10N2OS2/c1-7-9-11(16)14-13(17)15-12(9)18-10(7)8-5-3-2-4-6-8/h2-6H,1H3,(H2,14,15,16,17)
InChIKeySBGZTCKLTUBIAD-UHFFFAOYSA-N
XLogP3.62
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.37
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-6-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-methyl-6-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (CID 44817562) is 5-methyl-6-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-methyl-6-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-methyl-6-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is Cc1c(-c2ccccc2)sc2[nH]c(=S)[nH]c(=O)c12.
What is the InChIKey of 5-methyl-6-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is SBGZTCKLTUBIAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2OS2/c1-7-9-11(16)14-13(17)15-12(9)18-10(7)8-5-3-2-4-6-8/h2-6H,1H3,(H2,14,15,16,17).
What are the key properties of 5-methyl-6-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
5-methyl-6-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 274.37 g/mol, XLogP of 3.62, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-6-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 44817562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).