2-[4-[(6-nitrothieno[3,2-b]pyridin-7-yl)amino]cyclohexyl]acetonitrile

C15H16N4O2S — CID 86717416

IUPAC2-[4-[(6-nitrothieno[3,2-b]pyridin-7-yl)amino]cyclohexyl]acetonitrile
SMILESN#CCC1CCC(Nc2c([N+](=O)[O-])cnc3ccsc23)CC1
InChIInChI=1S/C15H16N4O2S/c16-7-5-10-1-3-11(4-2-10)18-14-13(19(20)21)9-17-12-6-8-22-15(12)14/h6,8-11H,1-5H2,(H,17,18)
InChIKeyMFQKBTJDQLOBNG-UHFFFAOYSA-N
MW316.39 g/mol
LogP4.09
Rot. Bonds4

About 2-[4-[(6-nitrothieno[3,2-b]pyridin-7-yl)amino]cyclohexyl]acetonitrile

2-[4-[(6-nitrothieno[3,2-b]pyridin-7-yl)amino]cyclohexyl]acetonitrile (PubChem CID 86717416) has the molecular formula C15H16N4O2S and a molecular weight of 316.39 g/mol. Its IUPAC name is 2-[4-[(6-nitrothieno[3,2-b]pyridin-7-yl)amino]cyclohexyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[(6-nitrothieno[3,2-b]pyridin-7-yl)amino]cyclohexyl]acetonitrile
PubChem CID86717416
Molecular FormulaC15H16N4O2S
Molecular Weight316.39 g/mol
Exact Mass316.10
IUPAC Name2-[4-[(6-nitrothieno[3,2-b]pyridin-7-yl)amino]cyclohexyl]acetonitrile
SMILESN#CCC1CCC(Nc2c([N+](=O)[O-])cnc3ccsc23)CC1
InChIInChI=1S/C15H16N4O2S/c16-7-5-10-1-3-11(4-2-10)18-14-13(19(20)21)9-17-12-6-8-22-15(12)14/h6,8-11H,1-5H2,(H,17,18)
InChIKeyMFQKBTJDQLOBNG-UHFFFAOYSA-N
XLogP4.09
TPSA91.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.39
LogP ≤ 54.09
H-Bond Donors ≤ 51
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 2-[4-[(6-nitrothieno[3,2-b]pyridin-7-yl)amino]cyclohexyl]acetonitrile?
The IUPAC name of 2-[4-[(6-nitrothieno[3,2-b]pyridin-7-yl)amino]cyclohexyl]acetonitrile (CID 86717416) is 2-[4-[(6-nitrothieno[3,2-b]pyridin-7-yl)amino]cyclohexyl]acetonitrile.
What is the SMILES notation for 2-[4-[(6-nitrothieno[3,2-b]pyridin-7-yl)amino]cyclohexyl]acetonitrile?
The canonical SMILES for 2-[4-[(6-nitrothieno[3,2-b]pyridin-7-yl)amino]cyclohexyl]acetonitrile is N#CCC1CCC(Nc2c([N+](=O)[O-])cnc3ccsc23)CC1.
What is the InChIKey of 2-[4-[(6-nitrothieno[3,2-b]pyridin-7-yl)amino]cyclohexyl]acetonitrile?
The InChIKey is MFQKBTJDQLOBNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O2S/c16-7-5-10-1-3-11(4-2-10)18-14-13(19(20)21)9-17-12-6-8-22-15(12)14/h6,8-11H,1-5H2,(H,17,18).
What are the key properties of 2-[4-[(6-nitrothieno[3,2-b]pyridin-7-yl)amino]cyclohexyl]acetonitrile?
2-[4-[(6-nitrothieno[3,2-b]pyridin-7-yl)amino]cyclohexyl]acetonitrile has a molecular weight of 316.39 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(6-nitrothieno[3,2-b]pyridin-7-yl)amino]cyclohexyl]acetonitrile is sourced from PubChem (CID 86717416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).