7-(chloromethyl)-10H-thieno[3,2-c][1]benzazepin-4-amine

C13H11ClN2S — CID 54317409

IUPAC7-(chloromethyl)-10H-thieno[3,2-c][1]benzazepin-4-amine
SMILESNC1=Nc2cc(CCl)ccc2Cc2sccc21
InChIInChI=1S/C13H11ClN2S/c14-7-8-1-2-9-6-12-10(3-4-17-12)13(15)16-11(9)5-8/h1-5H,6-7H2,(H2,15,16)
InChIKeySPESLYHHRKAOJO-UHFFFAOYSA-N
MW262.77 g/mol
LogP3.43
Rot. Bonds1

About 7-(chloromethyl)-10H-thieno[3,2-c][1]benzazepin-4-amine

7-(chloromethyl)-10H-thieno[3,2-c][1]benzazepin-4-amine (PubChem CID 54317409) has the molecular formula C13H11ClN2S and a molecular weight of 262.77 g/mol. Its IUPAC name is 7-(chloromethyl)-10H-thieno[3,2-c][1]benzazepin-4-amine.

Molecular Properties

Compound Name7-(chloromethyl)-10H-thieno[3,2-c][1]benzazepin-4-amine
PubChem CID54317409
Molecular FormulaC13H11ClN2S
Molecular Weight262.77 g/mol
Exact Mass262.03
IUPAC Name7-(chloromethyl)-10H-thieno[3,2-c][1]benzazepin-4-amine
SMILESNC1=Nc2cc(CCl)ccc2Cc2sccc21
InChIInChI=1S/C13H11ClN2S/c14-7-8-1-2-9-6-12-10(3-4-17-12)13(15)16-11(9)5-8/h1-5H,6-7H2,(H2,15,16)
InChIKeySPESLYHHRKAOJO-UHFFFAOYSA-N
XLogP3.43
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.77
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(chloromethyl)-10H-thieno[3,2-c][1]benzazepin-4-amine?
The IUPAC name of 7-(chloromethyl)-10H-thieno[3,2-c][1]benzazepin-4-amine (CID 54317409) is 7-(chloromethyl)-10H-thieno[3,2-c][1]benzazepin-4-amine.
What is the SMILES notation for 7-(chloromethyl)-10H-thieno[3,2-c][1]benzazepin-4-amine?
The canonical SMILES for 7-(chloromethyl)-10H-thieno[3,2-c][1]benzazepin-4-amine is NC1=Nc2cc(CCl)ccc2Cc2sccc21.
What is the InChIKey of 7-(chloromethyl)-10H-thieno[3,2-c][1]benzazepin-4-amine?
The InChIKey is SPESLYHHRKAOJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2S/c14-7-8-1-2-9-6-12-10(3-4-17-12)13(15)16-11(9)5-8/h1-5H,6-7H2,(H2,15,16).
What are the key properties of 7-(chloromethyl)-10H-thieno[3,2-c][1]benzazepin-4-amine?
7-(chloromethyl)-10H-thieno[3,2-c][1]benzazepin-4-amine has a molecular weight of 262.77 g/mol, XLogP of 3.43, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(chloromethyl)-10H-thieno[3,2-c][1]benzazepin-4-amine is sourced from PubChem (CID 54317409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).