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

C11H8N2OS3 — CID 3746307

IUPAC3-methyl-2-sulfanylidene-5-thiophen-2-yl-1H-thieno[2,3-d]pyrimidin-4-one
SMILESCn1c(=S)[nH]c2scc(-c3cccs3)c2c1=O
InChIInChI=1S/C11H8N2OS3/c1-13-10(14)8-6(7-3-2-4-16-7)5-17-9(8)12-11(13)15/h2-5H,1H3,(H,12,15)
InChIKeyCNZOKYUTOACRRW-UHFFFAOYSA-N
MW280.40 g/mol
LogP3.39
Rot. Bonds1

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

3-methyl-2-sulfanylidene-5-thiophen-2-yl-1H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 3746307) has the molecular formula C11H8N2OS3 and a molecular weight of 280.40 g/mol. Its IUPAC name is 3-methyl-2-sulfanylidene-5-thiophen-2-yl-1H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-methyl-2-sulfanylidene-5-thiophen-2-yl-1H-thieno[2,3-d]pyrimidin-4-one
PubChem CID3746307
Molecular FormulaC11H8N2OS3
Molecular Weight280.40 g/mol
Exact Mass279.98
IUPAC Name3-methyl-2-sulfanylidene-5-thiophen-2-yl-1H-thieno[2,3-d]pyrimidin-4-one
SMILESCn1c(=S)[nH]c2scc(-c3cccs3)c2c1=O
InChIInChI=1S/C11H8N2OS3/c1-13-10(14)8-6(7-3-2-4-16-7)5-17-9(8)12-11(13)15/h2-5H,1H3,(H,12,15)
InChIKeyCNZOKYUTOACRRW-UHFFFAOYSA-N
XLogP3.39
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.40
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-methyl-2-sulfanylidene-5-thiophen-2-yl-1H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-methyl-2-sulfanylidene-5-thiophen-2-yl-1H-thieno[2,3-d]pyrimidin-4-one (CID 3746307) is 3-methyl-2-sulfanylidene-5-thiophen-2-yl-1H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-methyl-2-sulfanylidene-5-thiophen-2-yl-1H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-methyl-2-sulfanylidene-5-thiophen-2-yl-1H-thieno[2,3-d]pyrimidin-4-one is Cn1c(=S)[nH]c2scc(-c3cccs3)c2c1=O.
What is the InChIKey of 3-methyl-2-sulfanylidene-5-thiophen-2-yl-1H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is CNZOKYUTOACRRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2OS3/c1-13-10(14)8-6(7-3-2-4-16-7)5-17-9(8)12-11(13)15/h2-5H,1H3,(H,12,15).
What are the key properties of 3-methyl-2-sulfanylidene-5-thiophen-2-yl-1H-thieno[2,3-d]pyrimidin-4-one?
3-methyl-2-sulfanylidene-5-thiophen-2-yl-1H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 280.40 g/mol, XLogP of 3.39, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-sulfanylidene-5-thiophen-2-yl-1H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 3746307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).