1H-azepine;3-thiatricyclo[8.4.0.02,6]tetradeca-1,5,7,9,11,13-hexaene

C19H17NS — CID 174560611

IUPAC1H-azepine;3-thiatricyclo[8.4.0.02,6]tetradeca-1,5,7,9,11,13-hexaene
SMILESC1=CC2=CCSC2=c2ccccc2=C1.C1=CC=CNC=C1
InChIInChI=1S/C13H10S.C6H7N/c1-2-7-12-10(4-1)5-3-6-11-8-9-14-13(11)12;1-2-4-6-7-5-3-1/h1-8H,9H2;1-7H
InChIKeyVHGAFAIUHLEREX-UHFFFAOYSA-N
MW291.42 g/mol
LogP2.99
Rot. Bonds

About 1H-azepine;3-thiatricyclo[8.4.0.02,6]tetradeca-1,5,7,9,11,13-hexaene

1H-azepine;3-thiatricyclo[8.4.0.02,6]tetradeca-1,5,7,9,11,13-hexaene (PubChem CID 174560611) has the molecular formula C19H17NS and a molecular weight of 291.42 g/mol. Its IUPAC name is 1H-azepine;3-thiatricyclo[8.4.0.02,6]tetradeca-1,5,7,9,11,13-hexaene.

Molecular Properties

Compound Name1H-azepine;3-thiatricyclo[8.4.0.02,6]tetradeca-1,5,7,9,11,13-hexaene
PubChem CID174560611
Molecular FormulaC19H17NS
Molecular Weight291.42 g/mol
Exact Mass291.11
IUPAC Name1H-azepine;3-thiatricyclo[8.4.0.02,6]tetradeca-1,5,7,9,11,13-hexaene
SMILESC1=CC2=CCSC2=c2ccccc2=C1.C1=CC=CNC=C1
InChIInChI=1S/C13H10S.C6H7N/c1-2-7-12-10(4-1)5-3-6-11-8-9-14-13(11)12;1-2-4-6-7-5-3-1/h1-8H,9H2;1-7H
InChIKeyVHGAFAIUHLEREX-UHFFFAOYSA-N
XLogP2.99
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1H-azepine;3-thiatricyclo[8.4.0.02,6]tetradeca-1,5,7,9,11,13-hexaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1H-azepine;3-thiatricyclo[8.4.0.02,6]tetradeca-1,5,7,9,11,13-hexaene?
The IUPAC name of 1H-azepine;3-thiatricyclo[8.4.0.02,6]tetradeca-1,5,7,9,11,13-hexaene (CID 174560611) is 1H-azepine;3-thiatricyclo[8.4.0.02,6]tetradeca-1,5,7,9,11,13-hexaene.
What is the SMILES notation for 1H-azepine;3-thiatricyclo[8.4.0.02,6]tetradeca-1,5,7,9,11,13-hexaene?
The canonical SMILES for 1H-azepine;3-thiatricyclo[8.4.0.02,6]tetradeca-1,5,7,9,11,13-hexaene is C1=CC2=CCSC2=c2ccccc2=C1.C1=CC=CNC=C1.
What is the InChIKey of 1H-azepine;3-thiatricyclo[8.4.0.02,6]tetradeca-1,5,7,9,11,13-hexaene?
The InChIKey is VHGAFAIUHLEREX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10S.C6H7N/c1-2-7-12-10(4-1)5-3-6-11-8-9-14-13(11)12;1-2-4-6-7-5-3-1/h1-8H,9H2;1-7H.
What are the key properties of 1H-azepine;3-thiatricyclo[8.4.0.02,6]tetradeca-1,5,7,9,11,13-hexaene?
1H-azepine;3-thiatricyclo[8.4.0.02,6]tetradeca-1,5,7,9,11,13-hexaene has a molecular weight of 291.42 g/mol, XLogP of 2.99, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-azepine;3-thiatricyclo[8.4.0.02,6]tetradeca-1,5,7,9,11,13-hexaene is sourced from PubChem (CID 174560611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).