N-[(5-chlorothiophen-2-yl)methyl]-2,1,3-benzoselenadiazol-4-amine

C11H8ClN3SSe — CID 43230488

IUPACN-[(5-chlorothiophen-2-yl)methyl]-2,1,3-benzoselenadiazol-4-amine
SMILESClc1ccc(CNc2cccc3n[se]nc23)s1
InChIInChI=1S/C11H8ClN3SSe/c12-10-5-4-7(16-10)6-13-8-2-1-3-9-11(8)15-17-14-9/h1-5,13H,6H2
InChIKeyHZYWYKUNBVRHTK-UHFFFAOYSA-N
MW328.69 g/mol
LogP3.01
Rot. Bonds3

About N-[(5-chlorothiophen-2-yl)methyl]-2,1,3-benzoselenadiazol-4-amine

N-[(5-chlorothiophen-2-yl)methyl]-2,1,3-benzoselenadiazol-4-amine (PubChem CID 43230488) has the molecular formula C11H8ClN3SSe and a molecular weight of 328.69 g/mol. Its IUPAC name is N-[(5-chlorothiophen-2-yl)methyl]-2,1,3-benzoselenadiazol-4-amine.

Molecular Properties

Compound NameN-[(5-chlorothiophen-2-yl)methyl]-2,1,3-benzoselenadiazol-4-amine
PubChem CID43230488
Molecular FormulaC11H8ClN3SSe
Molecular Weight328.69 g/mol
Exact Mass328.93
IUPAC NameN-[(5-chlorothiophen-2-yl)methyl]-2,1,3-benzoselenadiazol-4-amine
SMILESClc1ccc(CNc2cccc3n[se]nc23)s1
InChIInChI=1S/C11H8ClN3SSe/c12-10-5-4-7(16-10)6-13-8-2-1-3-9-11(8)15-17-14-9/h1-5,13H,6H2
InChIKeyHZYWYKUNBVRHTK-UHFFFAOYSA-N
XLogP3.01
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.69
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-2,1,3-benzoselenadiazol-4-amine?
The IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-2,1,3-benzoselenadiazol-4-amine (CID 43230488) is N-[(5-chlorothiophen-2-yl)methyl]-2,1,3-benzoselenadiazol-4-amine.
What is the SMILES notation for N-[(5-chlorothiophen-2-yl)methyl]-2,1,3-benzoselenadiazol-4-amine?
The canonical SMILES for N-[(5-chlorothiophen-2-yl)methyl]-2,1,3-benzoselenadiazol-4-amine is Clc1ccc(CNc2cccc3n[se]nc23)s1.
What is the InChIKey of N-[(5-chlorothiophen-2-yl)methyl]-2,1,3-benzoselenadiazol-4-amine?
The InChIKey is HZYWYKUNBVRHTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClN3SSe/c12-10-5-4-7(16-10)6-13-8-2-1-3-9-11(8)15-17-14-9/h1-5,13H,6H2.
What are the key properties of N-[(5-chlorothiophen-2-yl)methyl]-2,1,3-benzoselenadiazol-4-amine?
N-[(5-chlorothiophen-2-yl)methyl]-2,1,3-benzoselenadiazol-4-amine has a molecular weight of 328.69 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chlorothiophen-2-yl)methyl]-2,1,3-benzoselenadiazol-4-amine is sourced from PubChem (CID 43230488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).