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

C11H10N4OS2 — CID 114251236

IUPAC3-(1-ethylpyrazol-3-yl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESCCn1ccc(-n2c(=S)[nH]c3sccc3c2=O)n1
InChIInChI=1S/C11H10N4OS2/c1-2-14-5-3-8(13-14)15-10(16)7-4-6-18-9(7)12-11(15)17/h3-6H,2H2,1H3,(H,12,17)
InChIKeyYENABRUIJIUTPW-UHFFFAOYSA-N
MW278.36 g/mol
LogP2.33
Rot. Bonds2

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

3-(1-ethylpyrazol-3-yl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 114251236) has the molecular formula C11H10N4OS2 and a molecular weight of 278.36 g/mol. Its IUPAC name is 3-(1-ethylpyrazol-3-yl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(1-ethylpyrazol-3-yl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
PubChem CID114251236
Molecular FormulaC11H10N4OS2
Molecular Weight278.36 g/mol
Exact Mass278.03
IUPAC Name3-(1-ethylpyrazol-3-yl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESCCn1ccc(-n2c(=S)[nH]c3sccc3c2=O)n1
InChIInChI=1S/C11H10N4OS2/c1-2-14-5-3-8(13-14)15-10(16)7-4-6-18-9(7)12-11(15)17/h3-6H,2H2,1H3,(H,12,17)
InChIKeyYENABRUIJIUTPW-UHFFFAOYSA-N
XLogP2.33
TPSA55.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(4-fluorophenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 43396158
3-(3,4-difluorophenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 43525708
6-chloro-3-(1-ethylpyrazol-3-yl)-1H-benzimidazole-2-thione
CID 114251188
3-(3-bromo-4-methylphenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 63334769
6-(1-ethylpyrazol-3-yl)-4-methylthieno[2,3-d]pyridazin-7-one
CID 167849517
3-(2-methylpropyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 43420058
3-(1,3-benzothiazol-6-yl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 107806438
3-(4-chloro-2-fluorophenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 61472712
3-hexyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 60730145
3-(4-chloro-2-iodophenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 107637625
tert-butyl 4-(4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-3-yl)benzoate
CID 157046607
3-(1-ethylpyrazol-3-yl)-7-fluoro-1H-benzimidazole-2-thione
CID 114251193

Frequently Asked Questions

What is the IUPAC name of 3-(1-ethylpyrazol-3-yl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-(1-ethylpyrazol-3-yl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (CID 114251236) is 3-(1-ethylpyrazol-3-yl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-(1-ethylpyrazol-3-yl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-(1-ethylpyrazol-3-yl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is CCn1ccc(-n2c(=S)[nH]c3sccc3c2=O)n1.
What is the InChIKey of 3-(1-ethylpyrazol-3-yl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is YENABRUIJIUTPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4OS2/c1-2-14-5-3-8(13-14)15-10(16)7-4-6-18-9(7)12-11(15)17/h3-6H,2H2,1H3,(H,12,17).
What are the key properties of 3-(1-ethylpyrazol-3-yl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
3-(1-ethylpyrazol-3-yl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 278.36 g/mol, XLogP of 2.33, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethylpyrazol-3-yl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 114251236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).