5-[(2-nitrophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine;hydrochloride

C14H15ClN2O2S — CID 3041300

IUPAC5-[(2-nitrophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine;hydrochloride
SMILESCl.O=[N+]([O-])c1ccccc1CN1CCc2sccc2C1
InChIInChI=1S/C14H14N2O2S.ClH/c17-16(18)13-4-2-1-3-11(13)9-15-7-5-14-12(10-15)6-8-19-14;/h1-4,6,8H,5,7,9-10H2;1H
InChIKeyGWQVMSFJFXWGMP-UHFFFAOYSA-N
MW310.81 g/mol
LogP3.64
Rot. Bonds3

About 5-[(2-nitrophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine;hydrochloride

5-[(2-nitrophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine;hydrochloride (PubChem CID 3041300) has the molecular formula C14H15ClN2O2S and a molecular weight of 310.81 g/mol. Its IUPAC name is 5-[(2-nitrophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine;hydrochloride.

Molecular Properties

Compound Name5-[(2-nitrophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine;hydrochloride
PubChem CID3041300
Molecular FormulaC14H15ClN2O2S
Molecular Weight310.81 g/mol
Exact Mass310.05
IUPAC Name5-[(2-nitrophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine;hydrochloride
SMILESCl.O=[N+]([O-])c1ccccc1CN1CCc2sccc2C1
InChIInChI=1S/C14H14N2O2S.ClH/c17-16(18)13-4-2-1-3-11(13)9-15-7-5-14-12(10-15)6-8-19-14;/h1-4,6,8H,5,7,9-10H2;1H
InChIKeyGWQVMSFJFXWGMP-UHFFFAOYSA-N
XLogP3.64
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.81
LogP ≤ 53.64
H-Bond Donors ≤ 50
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 5-[(2-nitrophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine;hydrochloride?
The IUPAC name of 5-[(2-nitrophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine;hydrochloride (CID 3041300) is 5-[(2-nitrophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine;hydrochloride.
What is the SMILES notation for 5-[(2-nitrophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine;hydrochloride?
The canonical SMILES for 5-[(2-nitrophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine;hydrochloride is Cl.O=[N+]([O-])c1ccccc1CN1CCc2sccc2C1.
What is the InChIKey of 5-[(2-nitrophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine;hydrochloride?
The InChIKey is GWQVMSFJFXWGMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2S.ClH/c17-16(18)13-4-2-1-3-11(13)9-15-7-5-14-12(10-15)6-8-19-14;/h1-4,6,8H,5,7,9-10H2;1H.
What are the key properties of 5-[(2-nitrophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine;hydrochloride?
5-[(2-nitrophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine;hydrochloride has a molecular weight of 310.81 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-nitrophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine;hydrochloride is sourced from PubChem (CID 3041300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).