2-(1H-pyrazol-4-yl)spiro[5,6-dihydro-1-benzothiophene-7,1'-cyclohexane]-4-one

C16H18N2OS — CID 70689537

IUPAC2-(1H-pyrazol-4-yl)spiro[5,6-dihydro-1-benzothiophene-7,1'-cyclohexane]-4-one
SMILESO=C1CCC2(CCCCC2)c2sc(-c3cn[nH]c3)cc21
InChIInChI=1S/C16H18N2OS/c19-13-4-7-16(5-2-1-3-6-16)15-12(13)8-14(20-15)11-9-17-18-10-11/h8-10H,1-7H2,(H,17,18)
InChIKeyCXCJWJBYPDFYHB-UHFFFAOYSA-N
MW286.40 g/mol
LogP4.32
Rot. Bonds1

About 2-(1H-pyrazol-4-yl)spiro[5,6-dihydro-1-benzothiophene-7,1'-cyclohexane]-4-one

2-(1H-pyrazol-4-yl)spiro[5,6-dihydro-1-benzothiophene-7,1'-cyclohexane]-4-one (PubChem CID 70689537) has the molecular formula C16H18N2OS and a molecular weight of 286.40 g/mol. Its IUPAC name is 2-(1H-pyrazol-4-yl)spiro[5,6-dihydro-1-benzothiophene-7,1'-cyclohexane]-4-one.

Molecular Properties

Compound Name2-(1H-pyrazol-4-yl)spiro[5,6-dihydro-1-benzothiophene-7,1'-cyclohexane]-4-one
PubChem CID70689537
Molecular FormulaC16H18N2OS
Molecular Weight286.40 g/mol
Exact Mass286.11
IUPAC Name2-(1H-pyrazol-4-yl)spiro[5,6-dihydro-1-benzothiophene-7,1'-cyclohexane]-4-one
SMILESO=C1CCC2(CCCCC2)c2sc(-c3cn[nH]c3)cc21
InChIInChI=1S/C16H18N2OS/c19-13-4-7-16(5-2-1-3-6-16)15-12(13)8-14(20-15)11-9-17-18-10-11/h8-10H,1-7H2,(H,17,18)
InChIKeyCXCJWJBYPDFYHB-UHFFFAOYSA-N
XLogP4.32
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-pyrazol-4-yl)spiro[5,6-dihydro-1-benzothiophene-7,1'-cyclohexane]-4-one?
The IUPAC name of 2-(1H-pyrazol-4-yl)spiro[5,6-dihydro-1-benzothiophene-7,1'-cyclohexane]-4-one (CID 70689537) is 2-(1H-pyrazol-4-yl)spiro[5,6-dihydro-1-benzothiophene-7,1'-cyclohexane]-4-one.
What is the SMILES notation for 2-(1H-pyrazol-4-yl)spiro[5,6-dihydro-1-benzothiophene-7,1'-cyclohexane]-4-one?
The canonical SMILES for 2-(1H-pyrazol-4-yl)spiro[5,6-dihydro-1-benzothiophene-7,1'-cyclohexane]-4-one is O=C1CCC2(CCCCC2)c2sc(-c3cn[nH]c3)cc21.
What is the InChIKey of 2-(1H-pyrazol-4-yl)spiro[5,6-dihydro-1-benzothiophene-7,1'-cyclohexane]-4-one?
The InChIKey is CXCJWJBYPDFYHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2OS/c19-13-4-7-16(5-2-1-3-6-16)15-12(13)8-14(20-15)11-9-17-18-10-11/h8-10H,1-7H2,(H,17,18).
What are the key properties of 2-(1H-pyrazol-4-yl)spiro[5,6-dihydro-1-benzothiophene-7,1'-cyclohexane]-4-one?
2-(1H-pyrazol-4-yl)spiro[5,6-dihydro-1-benzothiophene-7,1'-cyclohexane]-4-one has a molecular weight of 286.40 g/mol, XLogP of 4.32, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-pyrazol-4-yl)spiro[5,6-dihydro-1-benzothiophene-7,1'-cyclohexane]-4-one is sourced from PubChem (CID 70689537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).