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

C12H14N2OS2 — CID 63281933

IUPAC3-(2-methylcyclopentyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
SMILESCC1CCCC1n1c(=S)[nH]c2ccsc2c1=O
InChIInChI=1S/C12H14N2OS2/c1-7-3-2-4-9(7)14-11(15)10-8(5-6-17-10)13-12(14)16/h5-7,9H,2-4H2,1H3,(H,13,16)
InChIKeyPFWYKRQWRAAFLV-UHFFFAOYSA-N
MW266.39 g/mol
LogP3.48
Rot. Bonds1

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

3-(2-methylcyclopentyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 63281933) has the molecular formula C12H14N2OS2 and a molecular weight of 266.39 g/mol. Its IUPAC name is 3-(2-methylcyclopentyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(2-methylcyclopentyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
PubChem CID63281933
Molecular FormulaC12H14N2OS2
Molecular Weight266.39 g/mol
Exact Mass266.05
IUPAC Name3-(2-methylcyclopentyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
SMILESCC1CCCC1n1c(=S)[nH]c2ccsc2c1=O
InChIInChI=1S/C12H14N2OS2/c1-7-3-2-4-9(7)14-11(15)10-8(5-6-17-10)13-12(14)16/h5-7,9H,2-4H2,1H3,(H,13,16)
InChIKeyPFWYKRQWRAAFLV-UHFFFAOYSA-N
XLogP3.48
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.39
LogP ≤ 53.48
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-(2-methylcyclopentyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-(2-methylcyclopentyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one (CID 63281933) is 3-(2-methylcyclopentyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-(2-methylcyclopentyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-(2-methylcyclopentyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one is CC1CCCC1n1c(=S)[nH]c2ccsc2c1=O.
What is the InChIKey of 3-(2-methylcyclopentyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is PFWYKRQWRAAFLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2OS2/c1-7-3-2-4-9(7)14-11(15)10-8(5-6-17-10)13-12(14)16/h5-7,9H,2-4H2,1H3,(H,13,16).
What are the key properties of 3-(2-methylcyclopentyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one?
3-(2-methylcyclopentyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 266.39 g/mol, XLogP of 3.48, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylcyclopentyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 63281933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).