3-thiophen-2-yl-2,3,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[e][1,4]oxazepine

C12H17NOS — CID 106364254

IUPAC3-thiophen-2-yl-2,3,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[e][1,4]oxazepine
SMILESc1csc(C2CNC3CCCC3CO2)c1
InChIInChI=1S/C12H17NOS/c1-3-9-8-14-11(7-13-10(9)4-1)12-5-2-6-15-12/h2,5-6,9-11,13H,1,3-4,7-8H2
InChIKeyPHYQQRPLNTWXPA-UHFFFAOYSA-N
MW223.34 g/mol
LogP2.58
Rot. Bonds1

About 3-thiophen-2-yl-2,3,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[e][1,4]oxazepine

3-thiophen-2-yl-2,3,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[e][1,4]oxazepine (PubChem CID 106364254) has the molecular formula C12H17NOS and a molecular weight of 223.34 g/mol. Its IUPAC name is 3-thiophen-2-yl-2,3,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[e][1,4]oxazepine.

Molecular Properties

Compound Name3-thiophen-2-yl-2,3,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[e][1,4]oxazepine
PubChem CID106364254
Molecular FormulaC12H17NOS
Molecular Weight223.34 g/mol
Exact Mass223.10
IUPAC Name3-thiophen-2-yl-2,3,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[e][1,4]oxazepine
SMILESc1csc(C2CNC3CCCC3CO2)c1
InChIInChI=1S/C12H17NOS/c1-3-9-8-14-11(7-13-10(9)4-1)12-5-2-6-15-12/h2,5-6,9-11,13H,1,3-4,7-8H2
InChIKeyPHYQQRPLNTWXPA-UHFFFAOYSA-N
XLogP2.58
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-thiophen-2-yl-2,3,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[e][1,4]oxazepine with MolForge

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Related Compounds

3-(4-bromothiophen-2-yl)-2,3,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[e][1,4]oxazepine
CID 106364187
2-cyclopropyl-6-thiophen-2-ylmorpholine
CID 63297454
(2S)-2-thiophen-2-ylaziridine
CID 55263035
2-thiophen-2-yloxan-3-amine
CID 79365694
3-propan-2-yl-2,3,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[e][1,4]oxazepine
CID 83217860
(2S)-2-thiophen-2-ylpiperidine
CID 7022116
2-methyl-5-thiophen-2-yl-1,4-oxazepane
CID 83218118
2,2-dimethyl-5-thiophen-2-yl-1,3-oxazolidine
CID 19930546
12-thiophen-2-yl-11-azatetracyclo[8.7.0.02,7.013,17]heptadecane
CID 24869481
2-(6-thiophen-2-yloxan-2-yl)acetonitrile
CID 130585687
2-thiophen-2-yl-1-oxa-4-azaspiro[5.6]dodecane
CID 65123509
3-methyl-2-thiophen-2-ylazetidine
CID 66350314

Frequently Asked Questions

What is the IUPAC name of 3-thiophen-2-yl-2,3,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[e][1,4]oxazepine?
The IUPAC name of 3-thiophen-2-yl-2,3,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[e][1,4]oxazepine (CID 106364254) is 3-thiophen-2-yl-2,3,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[e][1,4]oxazepine.
What is the SMILES notation for 3-thiophen-2-yl-2,3,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[e][1,4]oxazepine?
The canonical SMILES for 3-thiophen-2-yl-2,3,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[e][1,4]oxazepine is c1csc(C2CNC3CCCC3CO2)c1.
What is the InChIKey of 3-thiophen-2-yl-2,3,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[e][1,4]oxazepine?
The InChIKey is PHYQQRPLNTWXPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NOS/c1-3-9-8-14-11(7-13-10(9)4-1)12-5-2-6-15-12/h2,5-6,9-11,13H,1,3-4,7-8H2.
What are the key properties of 3-thiophen-2-yl-2,3,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[e][1,4]oxazepine?
3-thiophen-2-yl-2,3,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[e][1,4]oxazepine has a molecular weight of 223.34 g/mol, XLogP of 2.58, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-thiophen-2-yl-2,3,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[e][1,4]oxazepine is sourced from PubChem (CID 106364254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).