3-pyridin-1-ium-1-yl-7H-thieno[3,2-c]diazepine

C12H10N3S+ — CID 67703617

IUPAC3-pyridin-1-ium-1-yl-7H-thieno[3,2-c]diazepine
SMILESC1=C2N=NC([n+]3ccccc3)=CC=C2SC1
InChIInChI=1S/C12H10N3S/c1-2-7-15(8-3-1)12-5-4-11-10(13-14-12)6-9-16-11/h1-8H,9H2/q+1
InChIKeyJDEVLLZDUGRWSM-UHFFFAOYSA-N
MW228.30 g/mol
LogP2.75
Rot. Bonds1

About 3-pyridin-1-ium-1-yl-7H-thieno[3,2-c]diazepine

3-pyridin-1-ium-1-yl-7H-thieno[3,2-c]diazepine (PubChem CID 67703617) has the molecular formula C12H10N3S+ and a molecular weight of 228.30 g/mol. Its IUPAC name is 3-pyridin-1-ium-1-yl-7H-thieno[3,2-c]diazepine.

Molecular Properties

Compound Name3-pyridin-1-ium-1-yl-7H-thieno[3,2-c]diazepine
PubChem CID67703617
Molecular FormulaC12H10N3S+
Molecular Weight228.30 g/mol
Exact Mass228.06
IUPAC Name3-pyridin-1-ium-1-yl-7H-thieno[3,2-c]diazepine
SMILESC1=C2N=NC([n+]3ccccc3)=CC=C2SC1
InChIInChI=1S/C12H10N3S/c1-2-7-15(8-3-1)12-5-4-11-10(13-14-12)6-9-16-11/h1-8H,9H2/q+1
InChIKeyJDEVLLZDUGRWSM-UHFFFAOYSA-N
XLogP2.75
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.30
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-pyridin-1-ium-1-yl-7H-thieno[3,2-c]diazepine?
The IUPAC name of 3-pyridin-1-ium-1-yl-7H-thieno[3,2-c]diazepine (CID 67703617) is 3-pyridin-1-ium-1-yl-7H-thieno[3,2-c]diazepine.
What is the SMILES notation for 3-pyridin-1-ium-1-yl-7H-thieno[3,2-c]diazepine?
The canonical SMILES for 3-pyridin-1-ium-1-yl-7H-thieno[3,2-c]diazepine is C1=C2N=NC([n+]3ccccc3)=CC=C2SC1.
What is the InChIKey of 3-pyridin-1-ium-1-yl-7H-thieno[3,2-c]diazepine?
The InChIKey is JDEVLLZDUGRWSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N3S/c1-2-7-15(8-3-1)12-5-4-11-10(13-14-12)6-9-16-11/h1-8H,9H2/q+1.
What are the key properties of 3-pyridin-1-ium-1-yl-7H-thieno[3,2-c]diazepine?
3-pyridin-1-ium-1-yl-7H-thieno[3,2-c]diazepine has a molecular weight of 228.30 g/mol, XLogP of 2.75, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-1-ium-1-yl-7H-thieno[3,2-c]diazepine is sourced from PubChem (CID 67703617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).