5-(1-benzothiophen-3-ylmethylidene)-1-methyl-6,7-dihydroindazol-4-one

C17H14N2OS — CID 71940906

IUPAC5-(1-benzothiophen-3-ylmethylidene)-1-methyl-6,7-dihydroindazol-4-one
SMILESCn1ncc2c1CCC(=Cc1csc3ccccc13)C2=O
InChIInChI=1S/C17H14N2OS/c1-19-15-7-6-11(17(20)14(15)9-18-19)8-12-10-21-16-5-3-2-4-13(12)16/h2-5,8-10H,6-7H2,1H3
InChIKeyNWAXNKHBFOONOE-UHFFFAOYSA-N
MW294.38 g/mol
LogP3.85
Rot. Bonds1

About 5-(1-benzothiophen-3-ylmethylidene)-1-methyl-6,7-dihydroindazol-4-one

5-(1-benzothiophen-3-ylmethylidene)-1-methyl-6,7-dihydroindazol-4-one (PubChem CID 71940906) has the molecular formula C17H14N2OS and a molecular weight of 294.38 g/mol. Its IUPAC name is 5-(1-benzothiophen-3-ylmethylidene)-1-methyl-6,7-dihydroindazol-4-one.

Molecular Properties

Compound Name5-(1-benzothiophen-3-ylmethylidene)-1-methyl-6,7-dihydroindazol-4-one
PubChem CID71940906
Molecular FormulaC17H14N2OS
Molecular Weight294.38 g/mol
Exact Mass294.08
IUPAC Name5-(1-benzothiophen-3-ylmethylidene)-1-methyl-6,7-dihydroindazol-4-one
SMILESCn1ncc2c1CCC(=Cc1csc3ccccc13)C2=O
InChIInChI=1S/C17H14N2OS/c1-19-15-7-6-11(17(20)14(15)9-18-19)8-12-10-21-16-5-3-2-4-13(12)16/h2-5,8-10H,6-7H2,1H3
InChIKeyNWAXNKHBFOONOE-UHFFFAOYSA-N
XLogP3.85
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(1-benzothiophen-3-ylmethylidene)-1-methyl-6,7-dihydroindazol-4-one?
The IUPAC name of 5-(1-benzothiophen-3-ylmethylidene)-1-methyl-6,7-dihydroindazol-4-one (CID 71940906) is 5-(1-benzothiophen-3-ylmethylidene)-1-methyl-6,7-dihydroindazol-4-one.
What is the SMILES notation for 5-(1-benzothiophen-3-ylmethylidene)-1-methyl-6,7-dihydroindazol-4-one?
The canonical SMILES for 5-(1-benzothiophen-3-ylmethylidene)-1-methyl-6,7-dihydroindazol-4-one is Cn1ncc2c1CCC(=Cc1csc3ccccc13)C2=O.
What is the InChIKey of 5-(1-benzothiophen-3-ylmethylidene)-1-methyl-6,7-dihydroindazol-4-one?
The InChIKey is NWAXNKHBFOONOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2OS/c1-19-15-7-6-11(17(20)14(15)9-18-19)8-12-10-21-16-5-3-2-4-13(12)16/h2-5,8-10H,6-7H2,1H3.
What are the key properties of 5-(1-benzothiophen-3-ylmethylidene)-1-methyl-6,7-dihydroindazol-4-one?
5-(1-benzothiophen-3-ylmethylidene)-1-methyl-6,7-dihydroindazol-4-one has a molecular weight of 294.38 g/mol, XLogP of 3.85, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-benzothiophen-3-ylmethylidene)-1-methyl-6,7-dihydroindazol-4-one is sourced from PubChem (CID 71940906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).