4-(2-nitrophenyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine

C13H12N2O2S — CID 154577294

IUPAC4-(2-nitrophenyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine
SMILESO=[N+]([O-])c1ccccc1C1NCCc2sccc21
InChIInChI=1S/C13H12N2O2S/c16-15(17)11-4-2-1-3-9(11)13-10-6-8-18-12(10)5-7-14-13/h1-4,6,8,13-14H,5,7H2
InChIKeyDQIKLXUNNSOINC-UHFFFAOYSA-N
MW260.32 g/mol
LogP2.89
Rot. Bonds2

About 4-(2-nitrophenyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine

4-(2-nitrophenyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine (PubChem CID 154577294) has the molecular formula C13H12N2O2S and a molecular weight of 260.32 g/mol. Its IUPAC name is 4-(2-nitrophenyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine.

Molecular Properties

Compound Name4-(2-nitrophenyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine
PubChem CID154577294
Molecular FormulaC13H12N2O2S
Molecular Weight260.32 g/mol
Exact Mass260.06
IUPAC Name4-(2-nitrophenyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine
SMILESO=[N+]([O-])c1ccccc1C1NCCc2sccc21
InChIInChI=1S/C13H12N2O2S/c16-15(17)11-4-2-1-3-9(11)13-10-6-8-18-12(10)5-7-14-13/h1-4,6,8,13-14H,5,7H2
InChIKeyDQIKLXUNNSOINC-UHFFFAOYSA-N
XLogP2.89
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.32
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(2-nitrophenyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine?
The IUPAC name of 4-(2-nitrophenyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine (CID 154577294) is 4-(2-nitrophenyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine.
What is the SMILES notation for 4-(2-nitrophenyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine?
The canonical SMILES for 4-(2-nitrophenyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine is O=[N+]([O-])c1ccccc1C1NCCc2sccc21.
What is the InChIKey of 4-(2-nitrophenyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine?
The InChIKey is DQIKLXUNNSOINC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2S/c16-15(17)11-4-2-1-3-9(11)13-10-6-8-18-12(10)5-7-14-13/h1-4,6,8,13-14H,5,7H2.
What are the key properties of 4-(2-nitrophenyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine?
4-(2-nitrophenyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine has a molecular weight of 260.32 g/mol, XLogP of 2.89, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-nitrophenyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine is sourced from PubChem (CID 154577294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).