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

C12H7FN2OS2 — CID 43396158

IUPAC3-(4-fluorophenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESO=c1c2ccsc2[nH]c(=S)n1-c1ccc(F)cc1
InChIInChI=1S/C12H7FN2OS2/c13-7-1-3-8(4-2-7)15-11(16)9-5-6-18-10(9)14-12(15)17/h1-6H,(H,14,17)
InChIKeySLALSNBNYOHGTJ-UHFFFAOYSA-N
MW278.33 g/mol
LogP3.25
Rot. Bonds1

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

3-(4-fluorophenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 43396158) has the molecular formula C12H7FN2OS2 and a molecular weight of 278.33 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(4-fluorophenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
PubChem CID43396158
Molecular FormulaC12H7FN2OS2
Molecular Weight278.33 g/mol
Exact Mass278.00
IUPAC Name3-(4-fluorophenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESO=c1c2ccsc2[nH]c(=S)n1-c1ccc(F)cc1
InChIInChI=1S/C12H7FN2OS2/c13-7-1-3-8(4-2-7)15-11(16)9-5-6-18-10(9)14-12(15)17/h1-6H,(H,14,17)
InChIKeySLALSNBNYOHGTJ-UHFFFAOYSA-N
XLogP3.25
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(4-fluorophenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-(4-fluorophenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (CID 43396158) is 3-(4-fluorophenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-(4-fluorophenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-(4-fluorophenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is O=c1c2ccsc2[nH]c(=S)n1-c1ccc(F)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is SLALSNBNYOHGTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7FN2OS2/c13-7-1-3-8(4-2-7)15-11(16)9-5-6-18-10(9)14-12(15)17/h1-6H,(H,14,17).
What are the key properties of 3-(4-fluorophenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
3-(4-fluorophenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 278.33 g/mol, XLogP of 3.25, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 43396158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).