8-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-8-azabicyclo[3.2.1]octan-3-one

C15H19NOS — CID 62843533

IUPAC8-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-8-azabicyclo[3.2.1]octan-3-one
SMILESO=C1CC2CCC(C1)N2C1CCCc2sccc21
InChIInChI=1S/C15H19NOS/c17-12-8-10-4-5-11(9-12)16(10)14-2-1-3-15-13(14)6-7-18-15/h6-7,10-11,14H,1-5,8-9H2
InChIKeyDZFCJTUCOBIRLX-UHFFFAOYSA-N
MW261.39 g/mol
LogP3.32
Rot. Bonds1

About 8-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-8-azabicyclo[3.2.1]octan-3-one

8-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-8-azabicyclo[3.2.1]octan-3-one (PubChem CID 62843533) has the molecular formula C15H19NOS and a molecular weight of 261.39 g/mol. Its IUPAC name is 8-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-8-azabicyclo[3.2.1]octan-3-one.

Molecular Properties

Compound Name8-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-8-azabicyclo[3.2.1]octan-3-one
PubChem CID62843533
Molecular FormulaC15H19NOS
Molecular Weight261.39 g/mol
Exact Mass261.12
IUPAC Name8-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-8-azabicyclo[3.2.1]octan-3-one
SMILESO=C1CC2CCC(C1)N2C1CCCc2sccc21
InChIInChI=1S/C15H19NOS/c17-12-8-10-4-5-11(9-12)16(10)14-2-1-3-15-13(14)6-7-18-15/h6-7,10-11,14H,1-5,8-9H2
InChIKeyDZFCJTUCOBIRLX-UHFFFAOYSA-N
XLogP3.32
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 8-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-8-azabicyclo[3.2.1]octan-3-one with MolForge

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Related Compounds

[1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)azetidin-3-yl]oxidanium
CID 142063120
1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyrrolidin-3-amine
CID 62840592
1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)piperidin-3-amine
CID 62840248
1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-6,7-dihydro-5H-indol-4-one
CID 55126948
2-sulfanylidene-3-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1H-thieno[3,2-d]pyrimidin-4-one
CID 62844380
(4S)-4,5,6,7-tetrahydro-1-benzothiophen-4-ol
CID 92977551
2-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)cyclopentan-1-one
CID 62051657
3-butan-2-yl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)piperazine-2,5-dione
CID 64969658
2,5-dimethyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)piperazine
CID 64937414
1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-4,5,6,7-tetrahydroindol-4-ol
CID 62843709
(3R,5S,8aS)-3-methyl-5-phenyl-2,3,5,6,8,8a-hexahydro-1H-indolizin-7-one
CID 102437913
3-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)piperidine-4-carboxylic acid
CID 114278739

Frequently Asked Questions

What is the IUPAC name of 8-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-8-azabicyclo[3.2.1]octan-3-one?
The IUPAC name of 8-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-8-azabicyclo[3.2.1]octan-3-one (CID 62843533) is 8-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-8-azabicyclo[3.2.1]octan-3-one.
What is the SMILES notation for 8-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-8-azabicyclo[3.2.1]octan-3-one?
The canonical SMILES for 8-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-8-azabicyclo[3.2.1]octan-3-one is O=C1CC2CCC(C1)N2C1CCCc2sccc21.
What is the InChIKey of 8-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-8-azabicyclo[3.2.1]octan-3-one?
The InChIKey is DZFCJTUCOBIRLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NOS/c17-12-8-10-4-5-11(9-12)16(10)14-2-1-3-15-13(14)6-7-18-15/h6-7,10-11,14H,1-5,8-9H2.
What are the key properties of 8-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-8-azabicyclo[3.2.1]octan-3-one?
8-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-8-azabicyclo[3.2.1]octan-3-one has a molecular weight of 261.39 g/mol, XLogP of 3.32, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-8-azabicyclo[3.2.1]octan-3-one is sourced from PubChem (CID 62843533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).