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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Related Compounds

3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)azepan-2-one
CID 104679679
2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)cycloheptan-1-one
CID 79220650
2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)cyclohexan-1-amine
CID 79221501
4-tert-butyl-2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)cyclohexan-1-one
CID 79215580
2-(2,3-dihydro-1-benzothiophen-3-ylmethoxymethyl)piperidine
CID 79221195
[(3R)-2,3-dihydro-1-benzothiophen-3-yl]methanol
CID 124511720
2-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-N-methylethanamine
CID 79226851
1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperazine-2,6-dione
CID 79221528
4-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperazine-2,6-dione
CID 79314912
2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-1-methylpyrrolidine
CID 178102510
2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 114513812
[2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-4-methylcyclohexyl]methanamine
CID 81009769

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).