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

C10H8N4O2S2 — CID 106406619

IUPAC3-[2-(1,2,4-oxadiazol-3-yl)ethyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESO=c1c2ccsc2[nH]c(=S)n1CCc1ncon1
InChIInChI=1S/C10H8N4O2S2/c15-9-6-2-4-18-8(6)12-10(17)14(9)3-1-7-11-5-16-13-7/h2,4-5H,1,3H2,(H,12,17)
InChIKeyRQZUGTMFRHPOSD-UHFFFAOYSA-N
MW280.33 g/mol
LogP1.75
Rot. Bonds3

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

3-[2-(1,2,4-oxadiazol-3-yl)ethyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 106406619) has the molecular formula C10H8N4O2S2 and a molecular weight of 280.33 g/mol. Its IUPAC name is 3-[2-(1,2,4-oxadiazol-3-yl)ethyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[2-(1,2,4-oxadiazol-3-yl)ethyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
PubChem CID106406619
Molecular FormulaC10H8N4O2S2
Molecular Weight280.33 g/mol
Exact Mass280.01
IUPAC Name3-[2-(1,2,4-oxadiazol-3-yl)ethyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESO=c1c2ccsc2[nH]c(=S)n1CCc1ncon1
InChIInChI=1S/C10H8N4O2S2/c15-9-6-2-4-18-8(6)12-10(17)14(9)3-1-7-11-5-16-13-7/h2,4-5H,1,3H2,(H,12,17)
InChIKeyRQZUGTMFRHPOSD-UHFFFAOYSA-N
XLogP1.75
TPSA76.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(1,2,4-oxadiazol-3-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 106406613
3-(2-methoxyethyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 16767839
3-hexyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 60730145
3-[2-(3-methylphenyl)ethyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 62312858
3-(3-methoxypropyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 16767686
3-(4-methylpentyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 63004459
3-(2-methylpropyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 43420058
3-(2-propan-2-yloxyethyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 113450543
3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 114538137
3-(3-ethoxypropyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 43420059
6-chloro-3-[2-(1,2,4-oxadiazol-3-yl)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione
CID 114184770
3-amino-4-[2-(1,2,4-oxadiazol-3-yl)ethyl]-1H-1,2,4-triazole-5-thione
CID 106408415

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,2,4-oxadiazol-3-yl)ethyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[2-(1,2,4-oxadiazol-3-yl)ethyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (CID 106406619) is 3-[2-(1,2,4-oxadiazol-3-yl)ethyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[2-(1,2,4-oxadiazol-3-yl)ethyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[2-(1,2,4-oxadiazol-3-yl)ethyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is O=c1c2ccsc2[nH]c(=S)n1CCc1ncon1.
What is the InChIKey of 3-[2-(1,2,4-oxadiazol-3-yl)ethyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is RQZUGTMFRHPOSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N4O2S2/c15-9-6-2-4-18-8(6)12-10(17)14(9)3-1-7-11-5-16-13-7/h2,4-5H,1,3H2,(H,12,17).
What are the key properties of 3-[2-(1,2,4-oxadiazol-3-yl)ethyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
3-[2-(1,2,4-oxadiazol-3-yl)ethyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 280.33 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1,2,4-oxadiazol-3-yl)ethyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 106406619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).