3-(2,3-dihydro-1-benzothiophen-2-ylmethyl)azepane

C15H21NS — CID 113440439

IUPAC3-(2,3-dihydro-1-benzothiophen-2-ylmethyl)azepane
SMILESc1ccc2c(c1)CC(CC1CCCCNC1)S2
InChIInChI=1S/C15H21NS/c1-2-7-15-13(6-1)10-14(17-15)9-12-5-3-4-8-16-11-12/h1-2,6-7,12,14,16H,3-5,8-11H2
InChIKeyBMNZQGUYFZXTKH-UHFFFAOYSA-N
MW247.41 g/mol
LogP3.48
Rot. Bonds2

About 3-(2,3-dihydro-1-benzothiophen-2-ylmethyl)azepane

3-(2,3-dihydro-1-benzothiophen-2-ylmethyl)azepane (PubChem CID 113440439) has the molecular formula C15H21NS and a molecular weight of 247.41 g/mol. Its IUPAC name is 3-(2,3-dihydro-1-benzothiophen-2-ylmethyl)azepane.

Molecular Properties

Compound Name3-(2,3-dihydro-1-benzothiophen-2-ylmethyl)azepane
PubChem CID113440439
Molecular FormulaC15H21NS
Molecular Weight247.41 g/mol
Exact Mass247.14
IUPAC Name3-(2,3-dihydro-1-benzothiophen-2-ylmethyl)azepane
SMILESc1ccc2c(c1)CC(CC1CCCCNC1)S2
InChIInChI=1S/C15H21NS/c1-2-7-15-13(6-1)10-14(17-15)9-12-5-3-4-8-16-11-12/h1-2,6-7,12,14,16H,3-5,8-11H2
InChIKeyBMNZQGUYFZXTKH-UHFFFAOYSA-N
XLogP3.48
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.41
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-N-methylcyclohexan-1-amine
CID 79224118
2-(2,3-dihydro-1-benzothiophen-2-ylmethyl)cycloheptan-1-ol
CID 79227348
2-(2,3-dihydro-1-benzothiophen-2-ylmethyl)cyclohexan-1-one
CID 79228612
3-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)-4-methylpiperidine
CID 102954247
2-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-1,2,3,4-tetrahydroquinoline
CID 79206283
N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)cycloheptanamine
CID 79215615
2-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-N-ethylcycloheptan-1-amine
CID 79229011
2-ethyl-2,3-dihydro-1-benzothiophene
CID 13010667
N-[[2-(2,3-dihydro-1-benzothiophen-2-ylmethyl)cyclopentyl]methyl]cyclopropanamine
CID 81027517
8-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)-1,2,3,4-tetrahydroquinoline
CID 79228546
2-cyclopropyl-1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-methylpiperazine
CID 79206754
1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-pyrrolidin-2-ylpiperidine
CID 79228410

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1-benzothiophen-2-ylmethyl)azepane?
The IUPAC name of 3-(2,3-dihydro-1-benzothiophen-2-ylmethyl)azepane (CID 113440439) is 3-(2,3-dihydro-1-benzothiophen-2-ylmethyl)azepane.
What is the SMILES notation for 3-(2,3-dihydro-1-benzothiophen-2-ylmethyl)azepane?
The canonical SMILES for 3-(2,3-dihydro-1-benzothiophen-2-ylmethyl)azepane is c1ccc2c(c1)CC(CC1CCCCNC1)S2.
What is the InChIKey of 3-(2,3-dihydro-1-benzothiophen-2-ylmethyl)azepane?
The InChIKey is BMNZQGUYFZXTKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NS/c1-2-7-15-13(6-1)10-14(17-15)9-12-5-3-4-8-16-11-12/h1-2,6-7,12,14,16H,3-5,8-11H2.
What are the key properties of 3-(2,3-dihydro-1-benzothiophen-2-ylmethyl)azepane?
3-(2,3-dihydro-1-benzothiophen-2-ylmethyl)azepane has a molecular weight of 247.41 g/mol, XLogP of 3.48, 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-2-ylmethyl)azepane is sourced from PubChem (CID 113440439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).