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

C16H18N4O2S — CID 86717432

IUPAC3-[4-[(6-nitrothieno[3,2-b]pyridin-7-yl)amino]cyclohexyl]propanenitrile
SMILESN#CCCC1CCC(Nc2c([N+](=O)[O-])cnc3ccsc23)CC1
InChIInChI=1S/C16H18N4O2S/c17-8-1-2-11-3-5-12(6-4-11)19-15-14(20(21)22)10-18-13-7-9-23-16(13)15/h7,9-12H,1-6H2,(H,18,19)
InChIKeySZSNSOVJWPPZRA-UHFFFAOYSA-N
MW330.41 g/mol
LogP4.48
Rot. Bonds5

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

3-[4-[(6-nitrothieno[3,2-b]pyridin-7-yl)amino]cyclohexyl]propanenitrile (PubChem CID 86717432) has the molecular formula C16H18N4O2S and a molecular weight of 330.41 g/mol. Its IUPAC name is 3-[4-[(6-nitrothieno[3,2-b]pyridin-7-yl)amino]cyclohexyl]propanenitrile.

Molecular Properties

Compound Name3-[4-[(6-nitrothieno[3,2-b]pyridin-7-yl)amino]cyclohexyl]propanenitrile
PubChem CID86717432
Molecular FormulaC16H18N4O2S
Molecular Weight330.41 g/mol
Exact Mass330.12
IUPAC Name3-[4-[(6-nitrothieno[3,2-b]pyridin-7-yl)amino]cyclohexyl]propanenitrile
SMILESN#CCCC1CCC(Nc2c([N+](=O)[O-])cnc3ccsc23)CC1
InChIInChI=1S/C16H18N4O2S/c17-8-1-2-11-3-5-12(6-4-11)19-15-14(20(21)22)10-18-13-7-9-23-16(13)15/h7,9-12H,1-6H2,(H,18,19)
InChIKeySZSNSOVJWPPZRA-UHFFFAOYSA-N
XLogP4.48
TPSA91.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 54.48
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 3-[4-[(6-nitrothieno[3,2-b]pyridin-7-yl)amino]cyclohexyl]propanenitrile?
The IUPAC name of 3-[4-[(6-nitrothieno[3,2-b]pyridin-7-yl)amino]cyclohexyl]propanenitrile (CID 86717432) is 3-[4-[(6-nitrothieno[3,2-b]pyridin-7-yl)amino]cyclohexyl]propanenitrile.
What is the SMILES notation for 3-[4-[(6-nitrothieno[3,2-b]pyridin-7-yl)amino]cyclohexyl]propanenitrile?
The canonical SMILES for 3-[4-[(6-nitrothieno[3,2-b]pyridin-7-yl)amino]cyclohexyl]propanenitrile is N#CCCC1CCC(Nc2c([N+](=O)[O-])cnc3ccsc23)CC1.
What is the InChIKey of 3-[4-[(6-nitrothieno[3,2-b]pyridin-7-yl)amino]cyclohexyl]propanenitrile?
The InChIKey is SZSNSOVJWPPZRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2S/c17-8-1-2-11-3-5-12(6-4-11)19-15-14(20(21)22)10-18-13-7-9-23-16(13)15/h7,9-12H,1-6H2,(H,18,19).
What are the key properties of 3-[4-[(6-nitrothieno[3,2-b]pyridin-7-yl)amino]cyclohexyl]propanenitrile?
3-[4-[(6-nitrothieno[3,2-b]pyridin-7-yl)amino]cyclohexyl]propanenitrile has a molecular weight of 330.41 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(6-nitrothieno[3,2-b]pyridin-7-yl)amino]cyclohexyl]propanenitrile is sourced from PubChem (CID 86717432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).