3-(1,5-dimethylpyrazol-3-yl)-5-ethyl-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one

C14H16N4OS2 — CID 17375736

IUPAC3-(1,5-dimethylpyrazol-3-yl)-5-ethyl-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESCCc1c(C)sc2[nH]c(=S)n(-c3cc(C)n(C)n3)c(=O)c12
InChIInChI=1S/C14H16N4OS2/c1-5-9-8(3)21-12-11(9)13(19)18(14(20)15-12)10-6-7(2)17(4)16-10/h6H,5H2,1-4H3,(H,15,20)
InChIKeyNNVKCOBUUGLGSL-UHFFFAOYSA-N
MW320.44 g/mol
LogP3.02
Rot. Bonds2

About 3-(1,5-dimethylpyrazol-3-yl)-5-ethyl-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one

3-(1,5-dimethylpyrazol-3-yl)-5-ethyl-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 17375736) has the molecular formula C14H16N4OS2 and a molecular weight of 320.44 g/mol. Its IUPAC name is 3-(1,5-dimethylpyrazol-3-yl)-5-ethyl-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(1,5-dimethylpyrazol-3-yl)-5-ethyl-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
PubChem CID17375736
Molecular FormulaC14H16N4OS2
Molecular Weight320.44 g/mol
Exact Mass320.08
IUPAC Name3-(1,5-dimethylpyrazol-3-yl)-5-ethyl-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESCCc1c(C)sc2[nH]c(=S)n(-c3cc(C)n(C)n3)c(=O)c12
InChIInChI=1S/C14H16N4OS2/c1-5-9-8(3)21-12-11(9)13(19)18(14(20)15-12)10-6-7(2)17(4)16-10/h6H,5H2,1-4H3,(H,15,20)
InChIKeyNNVKCOBUUGLGSL-UHFFFAOYSA-N
XLogP3.02
TPSA55.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 53.02
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

5,6-dimethyl-3-(5-methyl-2-phenylpyrazol-3-yl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 2816731
2-{3-benzyl-5,6-dimethyl-2,4-dioxo-1H,2H,3H,4H-thieno[2,3-d]pyrimidin-1-yl}-N-(3-methyl-1H-pyrazol-5-yl)acetamide
CID 16000927
N-(3-carbamoyl-6-propyl-1-thia-6-aza-4,5,6,7-tetrahydro-2-indenyl)-1-methyl-3-methyl-5-pyrazolecarboxamide
CID 16802586
6-ethyl-2-[(1-methylpyrazole-3-carbonyl)carbamothioylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 5076324
5-ethyl-3-[1-(4-fluorobenzyl)-3,5-dimethyl-1H-pyrazol-4-yl]-6-methyl-2-sulfanylthieno[2,3-d]pyrimidin-4(3H)-one
CID 5195589
3,5,6-Trimethyl-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]thieno[2,3-d]pyrimidin-4-one
CID 23242060
6-ethyl-2-[({[(1-methyl-1H-pyrazol-5-yl)carbonyl]amino}carbothioyl)amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxamide
CID 3125672
2-{5,6-dimethyl-2,4-dioxo-3-phenyl-1H,2H,3H,4H-thieno[2,3-d]pyrimidin-1-yl}-N-(3-methyl-1H-pyrazol-5-yl)acetamide
CID 16002533
5,6-dimethyl-2-[[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 25530936
3-[1-[3-(3,5-Dimethylpyrazol-1-yl)propanoyl]piperidin-4-yl]-5-ethyl-6-methylthieno[2,3-d]pyrimidin-4-one
CID 46952466
3-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-methylethyl]-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one
CID 50965266
3-(1-benzyl-1H-pyrazol-3-yl)-6-methyl-2-sulfanylthieno[2,3-d]pyrimidin-4(3H)-one
CID 3252937

Frequently Asked Questions

What is the IUPAC name of 3-(1,5-dimethylpyrazol-3-yl)-5-ethyl-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-(1,5-dimethylpyrazol-3-yl)-5-ethyl-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (CID 17375736) is 3-(1,5-dimethylpyrazol-3-yl)-5-ethyl-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-(1,5-dimethylpyrazol-3-yl)-5-ethyl-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-(1,5-dimethylpyrazol-3-yl)-5-ethyl-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is CCc1c(C)sc2[nH]c(=S)n(-c3cc(C)n(C)n3)c(=O)c12.
What is the InChIKey of 3-(1,5-dimethylpyrazol-3-yl)-5-ethyl-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is NNVKCOBUUGLGSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4OS2/c1-5-9-8(3)21-12-11(9)13(19)18(14(20)15-12)10-6-7(2)17(4)16-10/h6H,5H2,1-4H3,(H,15,20).
What are the key properties of 3-(1,5-dimethylpyrazol-3-yl)-5-ethyl-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
3-(1,5-dimethylpyrazol-3-yl)-5-ethyl-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 320.44 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,5-dimethylpyrazol-3-yl)-5-ethyl-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 17375736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).