3-(2,3-dihydro-1-benzothiophen-3-ylmethyl)azepan-2-one

C15H19NOS — CID 104679555

IUPAC3-(2,3-dihydro-1-benzothiophen-3-ylmethyl)azepan-2-one
SMILESO=C1NCCCCC1CC1CSc2ccccc21
InChIInChI=1S/C15H19NOS/c17-15-11(5-3-4-8-16-15)9-12-10-18-14-7-2-1-6-13(12)14/h1-2,6-7,11-12H,3-5,8-10H2,(H,16,17)
InChIKeyMBUUFKJRQDSHTC-UHFFFAOYSA-N
MW261.39 g/mol
LogP3.18
Rot. Bonds2

About 3-(2,3-dihydro-1-benzothiophen-3-ylmethyl)azepan-2-one

3-(2,3-dihydro-1-benzothiophen-3-ylmethyl)azepan-2-one (PubChem CID 104679555) has the molecular formula C15H19NOS and a molecular weight of 261.39 g/mol. Its IUPAC name is 3-(2,3-dihydro-1-benzothiophen-3-ylmethyl)azepan-2-one.

Molecular Properties

Compound Name3-(2,3-dihydro-1-benzothiophen-3-ylmethyl)azepan-2-one
PubChem CID104679555
Molecular FormulaC15H19NOS
Molecular Weight261.39 g/mol
Exact Mass261.12
IUPAC Name3-(2,3-dihydro-1-benzothiophen-3-ylmethyl)azepan-2-one
SMILESO=C1NCCCCC1CC1CSc2ccccc21
InChIInChI=1S/C15H19NOS/c17-15-11(5-3-4-8-16-15)9-12-10-18-14-7-2-1-6-13(12)14/h1-2,6-7,11-12H,3-5,8-10H2,(H,16,17)
InChIKeyMBUUFKJRQDSHTC-UHFFFAOYSA-N
XLogP3.18
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1-benzothiophen-3-ylmethyl)azepan-2-one?
The IUPAC name of 3-(2,3-dihydro-1-benzothiophen-3-ylmethyl)azepan-2-one (CID 104679555) is 3-(2,3-dihydro-1-benzothiophen-3-ylmethyl)azepan-2-one.
What is the SMILES notation for 3-(2,3-dihydro-1-benzothiophen-3-ylmethyl)azepan-2-one?
The canonical SMILES for 3-(2,3-dihydro-1-benzothiophen-3-ylmethyl)azepan-2-one is O=C1NCCCCC1CC1CSc2ccccc21.
What is the InChIKey of 3-(2,3-dihydro-1-benzothiophen-3-ylmethyl)azepan-2-one?
The InChIKey is MBUUFKJRQDSHTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NOS/c17-15-11(5-3-4-8-16-15)9-12-10-18-14-7-2-1-6-13(12)14/h1-2,6-7,11-12H,3-5,8-10H2,(H,16,17).
What are the key properties of 3-(2,3-dihydro-1-benzothiophen-3-ylmethyl)azepan-2-one?
3-(2,3-dihydro-1-benzothiophen-3-ylmethyl)azepan-2-one has a molecular weight of 261.39 g/mol, XLogP of 3.18, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1-benzothiophen-3-ylmethyl)azepan-2-one is sourced from PubChem (CID 104679555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).