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

C14H12N2OS2 — CID 711098

IUPAC3-ethyl-5-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESCCn1c(=S)[nH]c2scc(-c3ccccc3)c2c1=O
InChIInChI=1S/C14H12N2OS2/c1-2-16-13(17)11-10(9-6-4-3-5-7-9)8-19-12(11)15-14(16)18/h3-8H,2H2,1H3,(H,15,18)
InChIKeyKJXBXAGTUNSNBE-UHFFFAOYSA-N
MW288.40 g/mol
LogP3.81
Rot. Bonds2

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

3-ethyl-5-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 711098) has the molecular formula C14H12N2OS2 and a molecular weight of 288.40 g/mol. Its IUPAC name is 3-ethyl-5-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-ethyl-5-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
PubChem CID711098
Molecular FormulaC14H12N2OS2
Molecular Weight288.40 g/mol
Exact Mass288.04
IUPAC Name3-ethyl-5-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESCCn1c(=S)[nH]c2scc(-c3ccccc3)c2c1=O
InChIInChI=1S/C14H12N2OS2/c1-2-16-13(17)11-10(9-6-4-3-5-7-9)8-19-12(11)15-14(16)18/h3-8H,2H2,1H3,(H,15,18)
InChIKeyKJXBXAGTUNSNBE-UHFFFAOYSA-N
XLogP3.81
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.40
LogP ≤ 53.81
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-ethyl-5-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-ethyl-5-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (CID 711098) is 3-ethyl-5-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-ethyl-5-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-ethyl-5-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is CCn1c(=S)[nH]c2scc(-c3ccccc3)c2c1=O.
What is the InChIKey of 3-ethyl-5-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is KJXBXAGTUNSNBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2OS2/c1-2-16-13(17)11-10(9-6-4-3-5-7-9)8-19-12(11)15-14(16)18/h3-8H,2H2,1H3,(H,15,18).
What are the key properties of 3-ethyl-5-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
3-ethyl-5-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 288.40 g/mol, XLogP of 3.81, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 711098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).