2H-thieno[2,3-d]azepine;dihydrochloride

C8H9Cl2NS — CID 172789909

IUPAC2H-thieno[2,3-d]azepine;dihydrochloride
SMILESC1=CC2=CCSC2=CC=N1.Cl.Cl
InChIInChI=1S/C8H7NS.2ClH/c1-4-9-5-2-8-7(1)3-6-10-8;;/h1-5H,6H2;2*1H
InChIKeyPKMMEGOFBRQXJT-UHFFFAOYSA-N
MW222.14 g/mol
LogP2.99
Rot. Bonds

About 2H-thieno[2,3-d]azepine;dihydrochloride

2H-thieno[2,3-d]azepine;dihydrochloride (PubChem CID 172789909) has the molecular formula C8H9Cl2NS and a molecular weight of 222.14 g/mol. Its IUPAC name is 2H-thieno[2,3-d]azepine;dihydrochloride.

Molecular Properties

Compound Name2H-thieno[2,3-d]azepine;dihydrochloride
PubChem CID172789909
Molecular FormulaC8H9Cl2NS
Molecular Weight222.14 g/mol
Exact Mass220.98
IUPAC Name2H-thieno[2,3-d]azepine;dihydrochloride
SMILESC1=CC2=CCSC2=CC=N1.Cl.Cl
InChIInChI=1S/C8H7NS.2ClH/c1-4-9-5-2-8-7(1)3-6-10-8;;/h1-5H,6H2;2*1H
InChIKeyPKMMEGOFBRQXJT-UHFFFAOYSA-N
XLogP2.99
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.14
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3,8-dihydro-1H-thieno[3,4-d]azepine
CID 57099393
2H-thieno[2,3-c]azepine
CID 66621567
2H-thieno[2,3-d]azepine
CID 67205879
3H-thieno[3,4-d]azepine
CID 67753477
2H-thieno[3,2-c]azepine
CID 70463907
6-Thia-11-azatricyclo[8.4.0.03,7]tetradeca-1,3,7,9,11,13-hexaene
CID 87987409
5H-thieno[2,3-c]azepine
CID 90974805
3,4-dihydro-2H-thieno[3,2-c]azepine
CID 137397439
(3aZ,7Z,9E)-thieno[3,2-c]azocine
CID 139776980
6-Thia-9,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3,7,9,11,13-hexaene
CID 139785585
2H-thieno[2,3-d]azepine 1-oxide
CID 139981179
3-Thia-14-azatricyclo[8.4.0.02,6]tetradeca-1,5,7,9,11,13-hexaene
CID 140563927

Frequently Asked Questions

What is the IUPAC name of 2H-thieno[2,3-d]azepine;dihydrochloride?
The IUPAC name of 2H-thieno[2,3-d]azepine;dihydrochloride (CID 172789909) is 2H-thieno[2,3-d]azepine;dihydrochloride.
What is the SMILES notation for 2H-thieno[2,3-d]azepine;dihydrochloride?
The canonical SMILES for 2H-thieno[2,3-d]azepine;dihydrochloride is C1=CC2=CCSC2=CC=N1.Cl.Cl.
What is the InChIKey of 2H-thieno[2,3-d]azepine;dihydrochloride?
The InChIKey is PKMMEGOFBRQXJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NS.2ClH/c1-4-9-5-2-8-7(1)3-6-10-8;;/h1-5H,6H2;2*1H.
What are the key properties of 2H-thieno[2,3-d]azepine;dihydrochloride?
2H-thieno[2,3-d]azepine;dihydrochloride has a molecular weight of 222.14 g/mol, XLogP of 2.99, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-thieno[2,3-d]azepine;dihydrochloride is sourced from PubChem (CID 172789909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).