5-(3-ethyl-1-methylpyrazole-4-carbonyl)-6,7-dihydro-5H-1-benzothiophen-4-one

C15H16N2O2S — CID 102810691

IUPAC5-(3-ethyl-1-methylpyrazole-4-carbonyl)-6,7-dihydro-5H-1-benzothiophen-4-one
SMILESCCc1nn(C)cc1C(=O)C1CCc2sccc2C1=O
InChIInChI=1S/C15H16N2O2S/c1-3-12-11(8-17(2)16-12)15(19)10-4-5-13-9(14(10)18)6-7-20-13/h6-8,10H,3-5H2,1-2H3
InChIKeyLDBZVLGNSMOZAX-UHFFFAOYSA-N
MW288.37 g/mol
LogP2.67
Rot. Bonds3

About 5-(3-ethyl-1-methylpyrazole-4-carbonyl)-6,7-dihydro-5H-1-benzothiophen-4-one

5-(3-ethyl-1-methylpyrazole-4-carbonyl)-6,7-dihydro-5H-1-benzothiophen-4-one (PubChem CID 102810691) has the molecular formula C15H16N2O2S and a molecular weight of 288.37 g/mol. Its IUPAC name is 5-(3-ethyl-1-methylpyrazole-4-carbonyl)-6,7-dihydro-5H-1-benzothiophen-4-one.

Molecular Properties

Compound Name5-(3-ethyl-1-methylpyrazole-4-carbonyl)-6,7-dihydro-5H-1-benzothiophen-4-one
PubChem CID102810691
Molecular FormulaC15H16N2O2S
Molecular Weight288.37 g/mol
Exact Mass288.09
IUPAC Name5-(3-ethyl-1-methylpyrazole-4-carbonyl)-6,7-dihydro-5H-1-benzothiophen-4-one
SMILESCCc1nn(C)cc1C(=O)C1CCc2sccc2C1=O
InChIInChI=1S/C15H16N2O2S/c1-3-12-11(8-17(2)16-12)15(19)10-4-5-13-9(14(10)18)6-7-20-13/h6-8,10H,3-5H2,1-2H3
InChIKeyLDBZVLGNSMOZAX-UHFFFAOYSA-N
XLogP2.67
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3-ethyl-1-methylpyrazole-4-carbonyl)-6,7-dihydro-5H-1-benzothiophen-4-one?
The IUPAC name of 5-(3-ethyl-1-methylpyrazole-4-carbonyl)-6,7-dihydro-5H-1-benzothiophen-4-one (CID 102810691) is 5-(3-ethyl-1-methylpyrazole-4-carbonyl)-6,7-dihydro-5H-1-benzothiophen-4-one.
What is the SMILES notation for 5-(3-ethyl-1-methylpyrazole-4-carbonyl)-6,7-dihydro-5H-1-benzothiophen-4-one?
The canonical SMILES for 5-(3-ethyl-1-methylpyrazole-4-carbonyl)-6,7-dihydro-5H-1-benzothiophen-4-one is CCc1nn(C)cc1C(=O)C1CCc2sccc2C1=O.
What is the InChIKey of 5-(3-ethyl-1-methylpyrazole-4-carbonyl)-6,7-dihydro-5H-1-benzothiophen-4-one?
The InChIKey is LDBZVLGNSMOZAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2S/c1-3-12-11(8-17(2)16-12)15(19)10-4-5-13-9(14(10)18)6-7-20-13/h6-8,10H,3-5H2,1-2H3.
What are the key properties of 5-(3-ethyl-1-methylpyrazole-4-carbonyl)-6,7-dihydro-5H-1-benzothiophen-4-one?
5-(3-ethyl-1-methylpyrazole-4-carbonyl)-6,7-dihydro-5H-1-benzothiophen-4-one has a molecular weight of 288.37 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-ethyl-1-methylpyrazole-4-carbonyl)-6,7-dihydro-5H-1-benzothiophen-4-one is sourced from PubChem (CID 102810691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).