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

C11H14N2OS2 — CID 43525578

IUPAC3-pentyl-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
SMILESCCCCCn1c(=S)[nH]c2ccsc2c1=O
InChIInChI=1S/C11H14N2OS2/c1-2-3-4-6-13-10(14)9-8(5-7-16-9)12-11(13)15/h5,7H,2-4,6H2,1H3,(H,12,15)
InChIKeyGOVLJVDVIIYQKO-UHFFFAOYSA-N
MW254.38 g/mol
LogP3.31
Rot. Bonds4

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

3-pentyl-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 43525578) has the molecular formula C11H14N2OS2 and a molecular weight of 254.38 g/mol. Its IUPAC name is 3-pentyl-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-pentyl-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
PubChem CID43525578
Molecular FormulaC11H14N2OS2
Molecular Weight254.38 g/mol
Exact Mass254.05
IUPAC Name3-pentyl-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
SMILESCCCCCn1c(=S)[nH]c2ccsc2c1=O
InChIInChI=1S/C11H14N2OS2/c1-2-3-4-6-13-10(14)9-8(5-7-16-9)12-11(13)15/h5,7H,2-4,6H2,1H3,(H,12,15)
InChIKeyGOVLJVDVIIYQKO-UHFFFAOYSA-N
XLogP3.31
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.38
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-pentyl-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-pentyl-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one (CID 43525578) is 3-pentyl-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-pentyl-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-pentyl-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one is CCCCCn1c(=S)[nH]c2ccsc2c1=O.
What is the InChIKey of 3-pentyl-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is GOVLJVDVIIYQKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2OS2/c1-2-3-4-6-13-10(14)9-8(5-7-16-9)12-11(13)15/h5,7H,2-4,6H2,1H3,(H,12,15).
What are the key properties of 3-pentyl-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one?
3-pentyl-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 254.38 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pentyl-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 43525578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).