1-(3-thiophen-2-yl-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl)ethanone

C17H16N2OS — CID 2816351

IUPAC1-(3-thiophen-2-yl-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl)ethanone
SMILESCC(=O)N1N=C2c3ccccc3CCC2C1c1cccs1
InChIInChI=1S/C17H16N2OS/c1-11(20)19-17(15-7-4-10-21-15)14-9-8-12-5-2-3-6-13(12)16(14)18-19/h2-7,10,14,17H,8-9H2,1H3
InChIKeyVFMHBYYFZDIOHQ-UHFFFAOYSA-N
MW296.39 g/mol
LogP3.62
Rot. Bonds1

About 1-(3-thiophen-2-yl-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl)ethanone

1-(3-thiophen-2-yl-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl)ethanone (PubChem CID 2816351) has the molecular formula C17H16N2OS and a molecular weight of 296.39 g/mol. Its IUPAC name is 1-(3-thiophen-2-yl-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl)ethanone.

Molecular Properties

Compound Name1-(3-thiophen-2-yl-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl)ethanone
PubChem CID2816351
Molecular FormulaC17H16N2OS
Molecular Weight296.39 g/mol
Exact Mass296.10
IUPAC Name1-(3-thiophen-2-yl-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl)ethanone
SMILESCC(=O)N1N=C2c3ccccc3CCC2C1c1cccs1
InChIInChI=1S/C17H16N2OS/c1-11(20)19-17(15-7-4-10-21-15)14-9-8-12-5-2-3-6-13(12)16(14)18-19/h2-7,10,14,17H,8-9H2,1H3
InChIKeyVFMHBYYFZDIOHQ-UHFFFAOYSA-N
XLogP3.62
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-thiophen-2-yl-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl)ethanone?
The IUPAC name of 1-(3-thiophen-2-yl-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl)ethanone (CID 2816351) is 1-(3-thiophen-2-yl-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl)ethanone.
What is the SMILES notation for 1-(3-thiophen-2-yl-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl)ethanone?
The canonical SMILES for 1-(3-thiophen-2-yl-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl)ethanone is CC(=O)N1N=C2c3ccccc3CCC2C1c1cccs1.
What is the InChIKey of 1-(3-thiophen-2-yl-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl)ethanone?
The InChIKey is VFMHBYYFZDIOHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2OS/c1-11(20)19-17(15-7-4-10-21-15)14-9-8-12-5-2-3-6-13(12)16(14)18-19/h2-7,10,14,17H,8-9H2,1H3.
What are the key properties of 1-(3-thiophen-2-yl-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl)ethanone?
1-(3-thiophen-2-yl-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl)ethanone has a molecular weight of 296.39 g/mol, XLogP of 3.62, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-thiophen-2-yl-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl)ethanone is sourced from PubChem (CID 2816351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).