5,6,7,8-tetrahydro-4H-thieno[3,4-c]azepine-1-carbaldehyde

C9H11NOS — CID 96628187

IUPAC5,6,7,8-tetrahydro-4H-thieno[3,4-c]azepine-1-carbaldehyde
SMILESO=Cc1scc2c1CCCNC2
InChIInChI=1S/C9H11NOS/c11-5-9-8-2-1-3-10-4-7(8)6-12-9/h5-6,10H,1-4H2
InChIKeyCTGKVRCWOWYKFP-UHFFFAOYSA-N
MW181.26 g/mol
LogP1.60
Rot. Bonds1

About 5,6,7,8-tetrahydro-4H-thieno[3,4-c]azepine-1-carbaldehyde

5,6,7,8-tetrahydro-4H-thieno[3,4-c]azepine-1-carbaldehyde (PubChem CID 96628187) has the molecular formula C9H11NOS and a molecular weight of 181.26 g/mol. Its IUPAC name is 5,6,7,8-tetrahydro-4H-thieno[3,4-c]azepine-1-carbaldehyde.

Molecular Properties

Compound Name5,6,7,8-tetrahydro-4H-thieno[3,4-c]azepine-1-carbaldehyde
PubChem CID96628187
Molecular FormulaC9H11NOS
Molecular Weight181.26 g/mol
Exact Mass181.06
IUPAC Name5,6,7,8-tetrahydro-4H-thieno[3,4-c]azepine-1-carbaldehyde
SMILESO=Cc1scc2c1CCCNC2
InChIInChI=1S/C9H11NOS/c11-5-9-8-2-1-3-10-4-7(8)6-12-9/h5-6,10H,1-4H2
InChIKeyCTGKVRCWOWYKFP-UHFFFAOYSA-N
XLogP1.60
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.26
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1-bromo-5,6,7,8-tetrahydro-4H-thieno[3,4-c]azepine
CID 82390487
2,3,4,7-tetrahydro-1H-azepine-5-carbaldehyde
CID 145058993
4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carbaldehyde;hydrochloride
CID 11845087
3-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carbaldehyde
CID 88974603
6,9-dimethyl-2,3,4,5-tetrahydro-1H-2-benzazepine
CID 75464980
1-(4,5,6,7-tetrahydrothieno[3,4-c]pyridin-3-yl)ethanone
CID 82408181
6-fluoro-2,3,4,5-tetrahydro-1H-2-benzazepin-7-amine
CID 59862329
3-amino-5,6,7,8-tetrahydrothieno[2,3-b][1,6]naphthyridine-2-carbaldehyde
CID 126608204
formaldehyde;4,5,6,7-tetrahydrothieno[3,2-c]pyridine
CID 143247723
ethane;2,3,4,5-tetrahydro-1H-2-benzazepine
CID 145125160
6,7-dimethoxy-2,3,4,5-tetrahydro-1H-2-benzazepine
CID 83820244
3-(2,3,4,5-tetrahydro-1H-2-benzazepin-6-yl)propanoic acid
CID 105474158

Frequently Asked Questions

What is the IUPAC name of 5,6,7,8-tetrahydro-4H-thieno[3,4-c]azepine-1-carbaldehyde?
The IUPAC name of 5,6,7,8-tetrahydro-4H-thieno[3,4-c]azepine-1-carbaldehyde (CID 96628187) is 5,6,7,8-tetrahydro-4H-thieno[3,4-c]azepine-1-carbaldehyde.
What is the SMILES notation for 5,6,7,8-tetrahydro-4H-thieno[3,4-c]azepine-1-carbaldehyde?
The canonical SMILES for 5,6,7,8-tetrahydro-4H-thieno[3,4-c]azepine-1-carbaldehyde is O=Cc1scc2c1CCCNC2.
What is the InChIKey of 5,6,7,8-tetrahydro-4H-thieno[3,4-c]azepine-1-carbaldehyde?
The InChIKey is CTGKVRCWOWYKFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NOS/c11-5-9-8-2-1-3-10-4-7(8)6-12-9/h5-6,10H,1-4H2.
What are the key properties of 5,6,7,8-tetrahydro-4H-thieno[3,4-c]azepine-1-carbaldehyde?
5,6,7,8-tetrahydro-4H-thieno[3,4-c]azepine-1-carbaldehyde has a molecular weight of 181.26 g/mol, XLogP of 1.60, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,7,8-tetrahydro-4H-thieno[3,4-c]azepine-1-carbaldehyde is sourced from PubChem (CID 96628187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).