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

C17H14N4OS2 — CID 3252937

IUPAC3-(1-benzylpyrazol-3-yl)-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1cc2c(=O)n(-c3ccn(Cc4ccccc4)n3)c(=S)[nH]c2s1
InChIInChI=1S/C17H14N4OS2/c1-11-9-13-15(24-11)18-17(23)21(16(13)22)14-7-8-20(19-14)10-12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,18,23)
InChIKeyKLWABAJDOUJWJE-UHFFFAOYSA-N
MW354.46 g/mol
LogP3.66
Rot. Bonds3

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

3-(1-benzylpyrazol-3-yl)-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 3252937) has the molecular formula C17H14N4OS2 and a molecular weight of 354.46 g/mol. Its IUPAC name is 3-(1-benzylpyrazol-3-yl)-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(1-benzylpyrazol-3-yl)-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
PubChem CID3252937
Molecular FormulaC17H14N4OS2
Molecular Weight354.46 g/mol
Exact Mass354.06
IUPAC Name3-(1-benzylpyrazol-3-yl)-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1cc2c(=O)n(-c3ccn(Cc4ccccc4)n3)c(=S)[nH]c2s1
InChIInChI=1S/C17H14N4OS2/c1-11-9-13-15(24-11)18-17(23)21(16(13)22)14-7-8-20(19-14)10-12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,18,23)
InChIKeyKLWABAJDOUJWJE-UHFFFAOYSA-N
XLogP3.66
TPSA55.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.46
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(1-benzylpyrazol-3-yl)-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-(1-benzylpyrazol-3-yl)-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (CID 3252937) is 3-(1-benzylpyrazol-3-yl)-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-(1-benzylpyrazol-3-yl)-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-(1-benzylpyrazol-3-yl)-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is Cc1cc2c(=O)n(-c3ccn(Cc4ccccc4)n3)c(=S)[nH]c2s1.
What is the InChIKey of 3-(1-benzylpyrazol-3-yl)-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is KLWABAJDOUJWJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4OS2/c1-11-9-13-15(24-11)18-17(23)21(16(13)22)14-7-8-20(19-14)10-12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,18,23).
What are the key properties of 3-(1-benzylpyrazol-3-yl)-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
3-(1-benzylpyrazol-3-yl)-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 354.46 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzylpyrazol-3-yl)-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 3252937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).