4-N-(6-nitrothieno[3,2-b]pyridin-7-yl)cyclohexane-1,4-diamine

C13H16N4O2S — CID 86717420

IUPAC4-N-(6-nitrothieno[3,2-b]pyridin-7-yl)cyclohexane-1,4-diamine
SMILESNC1CCC(Nc2c([N+](=O)[O-])cnc3ccsc23)CC1
InChIInChI=1S/C13H16N4O2S/c14-8-1-3-9(4-2-8)16-12-11(17(18)19)7-15-10-5-6-20-13(10)12/h5-9H,1-4,14H2,(H,15,16)
InChIKeyWXVVTGAZOUGCEL-UHFFFAOYSA-N
MW292.36 g/mol
LogP2.89
Rot. Bonds3

About 4-N-(6-nitrothieno[3,2-b]pyridin-7-yl)cyclohexane-1,4-diamine

4-N-(6-nitrothieno[3,2-b]pyridin-7-yl)cyclohexane-1,4-diamine (PubChem CID 86717420) has the molecular formula C13H16N4O2S and a molecular weight of 292.36 g/mol. Its IUPAC name is 4-N-(6-nitrothieno[3,2-b]pyridin-7-yl)cyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-(6-nitrothieno[3,2-b]pyridin-7-yl)cyclohexane-1,4-diamine
PubChem CID86717420
Molecular FormulaC13H16N4O2S
Molecular Weight292.36 g/mol
Exact Mass292.10
IUPAC Name4-N-(6-nitrothieno[3,2-b]pyridin-7-yl)cyclohexane-1,4-diamine
SMILESNC1CCC(Nc2c([N+](=O)[O-])cnc3ccsc23)CC1
InChIInChI=1S/C13H16N4O2S/c14-8-1-3-9(4-2-8)16-12-11(17(18)19)7-15-10-5-6-20-13(10)12/h5-9H,1-4,14H2,(H,15,16)
InChIKeyWXVVTGAZOUGCEL-UHFFFAOYSA-N
XLogP2.89
TPSA94.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-(6-nitrothieno[3,2-b]pyridin-7-yl)cyclohexane-1,4-diamine?
The IUPAC name of 4-N-(6-nitrothieno[3,2-b]pyridin-7-yl)cyclohexane-1,4-diamine (CID 86717420) is 4-N-(6-nitrothieno[3,2-b]pyridin-7-yl)cyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-(6-nitrothieno[3,2-b]pyridin-7-yl)cyclohexane-1,4-diamine?
The canonical SMILES for 4-N-(6-nitrothieno[3,2-b]pyridin-7-yl)cyclohexane-1,4-diamine is NC1CCC(Nc2c([N+](=O)[O-])cnc3ccsc23)CC1.
What is the InChIKey of 4-N-(6-nitrothieno[3,2-b]pyridin-7-yl)cyclohexane-1,4-diamine?
The InChIKey is WXVVTGAZOUGCEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2S/c14-8-1-3-9(4-2-8)16-12-11(17(18)19)7-15-10-5-6-20-13(10)12/h5-9H,1-4,14H2,(H,15,16).
What are the key properties of 4-N-(6-nitrothieno[3,2-b]pyridin-7-yl)cyclohexane-1,4-diamine?
4-N-(6-nitrothieno[3,2-b]pyridin-7-yl)cyclohexane-1,4-diamine has a molecular weight of 292.36 g/mol, XLogP of 2.89, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(6-nitrothieno[3,2-b]pyridin-7-yl)cyclohexane-1,4-diamine is sourced from PubChem (CID 86717420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).