ethane;7-thiophen-3-yl-3H-azepine

C12H15NS — CID 143157760

IUPACethane;7-thiophen-3-yl-3H-azepine
SMILESC1=CCC=NC(c2ccsc2)=C1.CC
InChIInChI=1S/C10H9NS.C2H6/c1-2-4-10(11-6-3-1)9-5-7-12-8-9;1-2/h1-2,4-8H,3H2;1-2H3
InChIKeyQYCLNOXVBCFUCJ-UHFFFAOYSA-N
MW205.33 g/mol
LogP4.15
Rot. Bonds1

About ethane;7-thiophen-3-yl-3H-azepine

ethane;7-thiophen-3-yl-3H-azepine (PubChem CID 143157760) has the molecular formula C12H15NS and a molecular weight of 205.33 g/mol. Its IUPAC name is ethane;7-thiophen-3-yl-3H-azepine.

Molecular Properties

Compound Nameethane;7-thiophen-3-yl-3H-azepine
PubChem CID143157760
Molecular FormulaC12H15NS
Molecular Weight205.33 g/mol
Exact Mass205.09
IUPAC Nameethane;7-thiophen-3-yl-3H-azepine
SMILESC1=CCC=NC(c2ccsc2)=C1.CC
InChIInChI=1S/C10H9NS.C2H6/c1-2-4-10(11-6-3-1)9-5-7-12-8-9;1-2/h1-2,4-8H,3H2;1-2H3
InChIKeyQYCLNOXVBCFUCJ-UHFFFAOYSA-N
XLogP4.15
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.33
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethane;7-thiophen-3-yl-3H-azepine?
The IUPAC name of ethane;7-thiophen-3-yl-3H-azepine (CID 143157760) is ethane;7-thiophen-3-yl-3H-azepine.
What is the SMILES notation for ethane;7-thiophen-3-yl-3H-azepine?
The canonical SMILES for ethane;7-thiophen-3-yl-3H-azepine is C1=CCC=NC(c2ccsc2)=C1.CC.
What is the InChIKey of ethane;7-thiophen-3-yl-3H-azepine?
The InChIKey is QYCLNOXVBCFUCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NS.C2H6/c1-2-4-10(11-6-3-1)9-5-7-12-8-9;1-2/h1-2,4-8H,3H2;1-2H3.
What are the key properties of ethane;7-thiophen-3-yl-3H-azepine?
ethane;7-thiophen-3-yl-3H-azepine has a molecular weight of 205.33 g/mol, XLogP of 4.15, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;7-thiophen-3-yl-3H-azepine is sourced from PubChem (CID 143157760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).