2-pyridin-4-ylspiro[5,6-dihydro-1-benzothiophene-7,1'-cyclohexane]-4-one

C18H19NOS — CID 70681128

IUPAC2-pyridin-4-ylspiro[5,6-dihydro-1-benzothiophene-7,1'-cyclohexane]-4-one
SMILESO=C1CCC2(CCCCC2)c2sc(-c3ccncc3)cc21
InChIInChI=1S/C18H19NOS/c20-15-4-9-18(7-2-1-3-8-18)17-14(15)12-16(21-17)13-5-10-19-11-6-13/h5-6,10-12H,1-4,7-9H2
InChIKeyWPADQSHTSUGGIR-UHFFFAOYSA-N
MW297.42 g/mol
LogP4.99
Rot. Bonds1

About 2-pyridin-4-ylspiro[5,6-dihydro-1-benzothiophene-7,1'-cyclohexane]-4-one

2-pyridin-4-ylspiro[5,6-dihydro-1-benzothiophene-7,1'-cyclohexane]-4-one (PubChem CID 70681128) has the molecular formula C18H19NOS and a molecular weight of 297.42 g/mol. Its IUPAC name is 2-pyridin-4-ylspiro[5,6-dihydro-1-benzothiophene-7,1'-cyclohexane]-4-one.

Molecular Properties

Compound Name2-pyridin-4-ylspiro[5,6-dihydro-1-benzothiophene-7,1'-cyclohexane]-4-one
PubChem CID70681128
Molecular FormulaC18H19NOS
Molecular Weight297.42 g/mol
Exact Mass297.12
IUPAC Name2-pyridin-4-ylspiro[5,6-dihydro-1-benzothiophene-7,1'-cyclohexane]-4-one
SMILESO=C1CCC2(CCCCC2)c2sc(-c3ccncc3)cc21
InChIInChI=1S/C18H19NOS/c20-15-4-9-18(7-2-1-3-8-18)17-14(15)12-16(21-17)13-5-10-19-11-6-13/h5-6,10-12H,1-4,7-9H2
InChIKeyWPADQSHTSUGGIR-UHFFFAOYSA-N
XLogP4.99
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-pyridin-4-ylspiro[5,6-dihydro-1-benzothiophene-7,1'-cyclohexane]-4-one?
The IUPAC name of 2-pyridin-4-ylspiro[5,6-dihydro-1-benzothiophene-7,1'-cyclohexane]-4-one (CID 70681128) is 2-pyridin-4-ylspiro[5,6-dihydro-1-benzothiophene-7,1'-cyclohexane]-4-one.
What is the SMILES notation for 2-pyridin-4-ylspiro[5,6-dihydro-1-benzothiophene-7,1'-cyclohexane]-4-one?
The canonical SMILES for 2-pyridin-4-ylspiro[5,6-dihydro-1-benzothiophene-7,1'-cyclohexane]-4-one is O=C1CCC2(CCCCC2)c2sc(-c3ccncc3)cc21.
What is the InChIKey of 2-pyridin-4-ylspiro[5,6-dihydro-1-benzothiophene-7,1'-cyclohexane]-4-one?
The InChIKey is WPADQSHTSUGGIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NOS/c20-15-4-9-18(7-2-1-3-8-18)17-14(15)12-16(21-17)13-5-10-19-11-6-13/h5-6,10-12H,1-4,7-9H2.
What are the key properties of 2-pyridin-4-ylspiro[5,6-dihydro-1-benzothiophene-7,1'-cyclohexane]-4-one?
2-pyridin-4-ylspiro[5,6-dihydro-1-benzothiophene-7,1'-cyclohexane]-4-one has a molecular weight of 297.42 g/mol, XLogP of 4.99, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-4-ylspiro[5,6-dihydro-1-benzothiophene-7,1'-cyclohexane]-4-one is sourced from PubChem (CID 70681128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).