2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione

C15H20N4S2 — CID 17451006

IUPAC2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione
SMILESS=c1n(CN2CCc3sccc3C2)nc2n1CCCCC2
InChIInChI=1S/C15H20N4S2/c20-15-18-7-3-1-2-4-14(18)16-19(15)11-17-8-5-13-12(10-17)6-9-21-13/h6,9H,1-5,7-8,10-11H2
InChIKeyKYZNFFNCIRRLNR-UHFFFAOYSA-N
MW320.49 g/mol
LogP3.22
Rot. Bonds2

About 2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione

2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione (PubChem CID 17451006) has the molecular formula C15H20N4S2 and a molecular weight of 320.49 g/mol. Its IUPAC name is 2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione.

Molecular Properties

Compound Name2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione
PubChem CID17451006
Molecular FormulaC15H20N4S2
Molecular Weight320.49 g/mol
Exact Mass320.11
IUPAC Name2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione
SMILESS=c1n(CN2CCc3sccc3C2)nc2n1CCCCC2
InChIInChI=1S/C15H20N4S2/c20-15-18-7-3-1-2-4-14(18)16-19(15)11-17-8-5-13-12(10-17)6-9-21-13/h6,9H,1-5,7-8,10-11H2
InChIKeyKYZNFFNCIRRLNR-UHFFFAOYSA-N
XLogP3.22
TPSA25.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.49
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione?
The IUPAC name of 2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione (CID 17451006) is 2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione.
What is the SMILES notation for 2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione?
The canonical SMILES for 2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione is S=c1n(CN2CCc3sccc3C2)nc2n1CCCCC2.
What is the InChIKey of 2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione?
The InChIKey is KYZNFFNCIRRLNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4S2/c20-15-18-7-3-1-2-4-14(18)16-19(15)11-17-8-5-13-12(10-17)6-9-21-13/h6,9H,1-5,7-8,10-11H2.
What are the key properties of 2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione?
2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione has a molecular weight of 320.49 g/mol, XLogP of 3.22, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione is sourced from PubChem (CID 17451006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).