5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,4-oxazepane

C13H19NOS — CID 82621388

IUPAC5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,4-oxazepane
SMILESc1c(C2CCOCCN2)sc2c1CCCC2
InChIInChI=1S/C13H19NOS/c1-2-4-12-10(3-1)9-13(16-12)11-5-7-15-8-6-14-11/h9,11,14H,1-8H2
InChIKeyKMGXIXKZGPDAMM-UHFFFAOYSA-N
MW237.37 g/mol
LogP2.68
Rot. Bonds1

About 5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,4-oxazepane

5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,4-oxazepane (PubChem CID 82621388) has the molecular formula C13H19NOS and a molecular weight of 237.37 g/mol. Its IUPAC name is 5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,4-oxazepane.

Molecular Properties

Compound Name5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,4-oxazepane
PubChem CID82621388
Molecular FormulaC13H19NOS
Molecular Weight237.37 g/mol
Exact Mass237.12
IUPAC Name5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,4-oxazepane
SMILESc1c(C2CCOCCN2)sc2c1CCCC2
InChIInChI=1S/C13H19NOS/c1-2-4-12-10(3-1)9-13(16-12)11-5-7-15-8-6-14-11/h9,11,14H,1-8H2
InChIKeyKMGXIXKZGPDAMM-UHFFFAOYSA-N
XLogP2.68
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.37
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)pyrrolidine
CID 82605512
(5S)-5-phenyl-1,4-oxazepane
CID 86332618
3-(5-bromo-4-methylthiophen-2-yl)morpholine
CID 130059273
(2R)-2-(4,5-dibromothiophen-2-yl)pyrrolidine
CID 131001434
3-[(3S)-oxolan-3-yl]-5-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,2,4-oxadiazole
CID 97444298
3-(5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaen-4-yl)morpholine
CID 102748312
3-(4-bromo-5-chlorothiophen-2-yl)morpholine
CID 130880379
N-[1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)ethyl]oxolan-3-amine
CID 115895775
5-(1,7-dimethylindol-2-yl)-1,4-oxazepane
CID 82664742
1-cyclopropyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanone
CID 167637225
5-methyl-2-piperidin-4-yl-4,6,7,8-tetrahydrothieno[3,2-c]azepine
CID 82382650
(3S)-3-(4-bromo-5-ethylthiophen-2-yl)morpholine
CID 130648707

Frequently Asked Questions

What is the IUPAC name of 5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,4-oxazepane?
The IUPAC name of 5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,4-oxazepane (CID 82621388) is 5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,4-oxazepane.
What is the SMILES notation for 5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,4-oxazepane?
The canonical SMILES for 5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,4-oxazepane is c1c(C2CCOCCN2)sc2c1CCCC2.
What is the InChIKey of 5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,4-oxazepane?
The InChIKey is KMGXIXKZGPDAMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NOS/c1-2-4-12-10(3-1)9-13(16-12)11-5-7-15-8-6-14-11/h9,11,14H,1-8H2.
What are the key properties of 5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,4-oxazepane?
5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,4-oxazepane has a molecular weight of 237.37 g/mol, XLogP of 2.68, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,4-oxazepane is sourced from PubChem (CID 82621388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).