3-ethyl-5-(4-fluorophenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one

C14H11FN2OS2 — CID 749055

IUPAC3-ethyl-5-(4-fluorophenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESCCn1c(=S)[nH]c2scc(-c3ccc(F)cc3)c2c1=O
InChIInChI=1S/C14H11FN2OS2/c1-2-17-13(18)11-10(7-20-12(11)16-14(17)19)8-3-5-9(15)6-4-8/h3-7H,2H2,1H3,(H,16,19)
InChIKeyWUMCLARBBAVJIZ-UHFFFAOYSA-N
MW306.39 g/mol
LogP3.95
Rot. Bonds2

About 3-ethyl-5-(4-fluorophenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one

3-ethyl-5-(4-fluorophenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 749055) has the molecular formula C14H11FN2OS2 and a molecular weight of 306.39 g/mol. Its IUPAC name is 3-ethyl-5-(4-fluorophenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-ethyl-5-(4-fluorophenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
PubChem CID749055
Molecular FormulaC14H11FN2OS2
Molecular Weight306.39 g/mol
Exact Mass306.03
IUPAC Name3-ethyl-5-(4-fluorophenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESCCn1c(=S)[nH]c2scc(-c3ccc(F)cc3)c2c1=O
InChIInChI=1S/C14H11FN2OS2/c1-2-17-13(18)11-10(7-20-12(11)16-14(17)19)8-3-5-9(15)6-4-8/h3-7H,2H2,1H3,(H,16,19)
InChIKeyWUMCLARBBAVJIZ-UHFFFAOYSA-N
XLogP3.95
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-ethyl-5-(4-fluorophenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-(4-fluorophenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-ethyl-5-(4-fluorophenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (CID 749055) is 3-ethyl-5-(4-fluorophenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-ethyl-5-(4-fluorophenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-ethyl-5-(4-fluorophenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is CCn1c(=S)[nH]c2scc(-c3ccc(F)cc3)c2c1=O.
What is the InChIKey of 3-ethyl-5-(4-fluorophenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is WUMCLARBBAVJIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN2OS2/c1-2-17-13(18)11-10(7-20-12(11)16-14(17)19)8-3-5-9(15)6-4-8/h3-7H,2H2,1H3,(H,16,19).
What are the key properties of 3-ethyl-5-(4-fluorophenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
3-ethyl-5-(4-fluorophenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 306.39 g/mol, XLogP of 3.95, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-(4-fluorophenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 749055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).