2-(2-amino-4-pyridinyl)spiro[5,6-dihydro-1-benzothiophene-7,1'-cyclohexane]-4-one

C18H20N2OS — CID 70693748

IUPAC2-(2-amino-4-pyridinyl)spiro[5,6-dihydro-1-benzothiophene-7,1'-cyclohexane]-4-one
SMILESNc1cc(-c2cc3c(s2)C2(CCCCC2)CCC3=O)ccn1
InChIInChI=1S/C18H20N2OS/c19-16-10-12(5-9-20-16)15-11-13-14(21)4-8-18(17(13)22-15)6-2-1-3-7-18/h5,9-11H,1-4,6-8H2,(H2,19,20)
InChIKeyGNLVNUXBOZPPGS-UHFFFAOYSA-N
MW312.44 g/mol
LogP4.57
Rot. Bonds1

About 2-(2-amino-4-pyridinyl)spiro[5,6-dihydro-1-benzothiophene-7,1'-cyclohexane]-4-one

2-(2-amino-4-pyridinyl)spiro[5,6-dihydro-1-benzothiophene-7,1'-cyclohexane]-4-one (PubChem CID 70693748) has the molecular formula C18H20N2OS and a molecular weight of 312.44 g/mol. Its IUPAC name is 2-(2-amino-4-pyridinyl)spiro[5,6-dihydro-1-benzothiophene-7,1'-cyclohexane]-4-one.

Molecular Properties

Compound Name2-(2-amino-4-pyridinyl)spiro[5,6-dihydro-1-benzothiophene-7,1'-cyclohexane]-4-one
PubChem CID70693748
Molecular FormulaC18H20N2OS
Molecular Weight312.44 g/mol
Exact Mass312.13
IUPAC Name2-(2-amino-4-pyridinyl)spiro[5,6-dihydro-1-benzothiophene-7,1'-cyclohexane]-4-one
SMILESNc1cc(-c2cc3c(s2)C2(CCCCC2)CCC3=O)ccn1
InChIInChI=1S/C18H20N2OS/c19-16-10-12(5-9-20-16)15-11-13-14(21)4-8-18(17(13)22-15)6-2-1-3-7-18/h5,9-11H,1-4,6-8H2,(H2,19,20)
InChIKeyGNLVNUXBOZPPGS-UHFFFAOYSA-N
XLogP4.57
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-4-pyridinyl)spiro[5,6-dihydro-1-benzothiophene-7,1'-cyclohexane]-4-one?
The IUPAC name of 2-(2-amino-4-pyridinyl)spiro[5,6-dihydro-1-benzothiophene-7,1'-cyclohexane]-4-one (CID 70693748) is 2-(2-amino-4-pyridinyl)spiro[5,6-dihydro-1-benzothiophene-7,1'-cyclohexane]-4-one.
What is the SMILES notation for 2-(2-amino-4-pyridinyl)spiro[5,6-dihydro-1-benzothiophene-7,1'-cyclohexane]-4-one?
The canonical SMILES for 2-(2-amino-4-pyridinyl)spiro[5,6-dihydro-1-benzothiophene-7,1'-cyclohexane]-4-one is Nc1cc(-c2cc3c(s2)C2(CCCCC2)CCC3=O)ccn1.
What is the InChIKey of 2-(2-amino-4-pyridinyl)spiro[5,6-dihydro-1-benzothiophene-7,1'-cyclohexane]-4-one?
The InChIKey is GNLVNUXBOZPPGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2OS/c19-16-10-12(5-9-20-16)15-11-13-14(21)4-8-18(17(13)22-15)6-2-1-3-7-18/h5,9-11H,1-4,6-8H2,(H2,19,20).
What are the key properties of 2-(2-amino-4-pyridinyl)spiro[5,6-dihydro-1-benzothiophene-7,1'-cyclohexane]-4-one?
2-(2-amino-4-pyridinyl)spiro[5,6-dihydro-1-benzothiophene-7,1'-cyclohexane]-4-one has a molecular weight of 312.44 g/mol, XLogP of 4.57, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-4-pyridinyl)spiro[5,6-dihydro-1-benzothiophene-7,1'-cyclohexane]-4-one is sourced from PubChem (CID 70693748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).