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

C12H8N2OS2 — CID 700913

IUPAC5-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(=S)[nH]c2scc(-c3ccccc3)c12
InChIInChI=1S/C12H8N2OS2/c15-10-9-8(7-4-2-1-3-5-7)6-17-11(9)14-12(16)13-10/h1-6H,(H2,13,14,15,16)
InChIKeyKDJLLIJKLJMQID-UHFFFAOYSA-N
MW260.34 g/mol
LogP3.31
Rot. Bonds1

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

5-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 700913) has the molecular formula C12H8N2OS2 and a molecular weight of 260.34 g/mol. Its IUPAC name is 5-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
PubChem CID700913
Molecular FormulaC12H8N2OS2
Molecular Weight260.34 g/mol
Exact Mass260.01
IUPAC Name5-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(=S)[nH]c2scc(-c3ccccc3)c12
InChIInChI=1S/C12H8N2OS2/c15-10-9-8(7-4-2-1-3-5-7)6-17-11(9)14-12(16)13-10/h1-6H,(H2,13,14,15,16)
InChIKeyKDJLLIJKLJMQID-UHFFFAOYSA-N
XLogP3.31
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 53.31
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-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (CID 700913) is 5-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is O=c1[nH]c(=S)[nH]c2scc(-c3ccccc3)c12.
What is the InChIKey of 5-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is KDJLLIJKLJMQID-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2OS2/c15-10-9-8(7-4-2-1-3-5-7)6-17-11(9)14-12(16)13-10/h1-6H,(H2,13,14,15,16).
What are the key properties of 5-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
5-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 260.34 g/mol, XLogP of 3.31, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 700913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).