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

C12H10ClN3SSe — CID 43715937

IUPACN-[1-(5-chlorothiophen-2-yl)ethyl]-2,1,3-benzoselenadiazol-4-amine
SMILESCC(Nc1cccc2n[se]nc12)c1ccc(Cl)s1
InChIInChI=1S/C12H10ClN3SSe/c1-7(10-5-6-11(13)17-10)14-8-3-2-4-9-12(8)16-18-15-9/h2-7,14H,1H3
InChIKeyGZHBNEMMYRIFQO-UHFFFAOYSA-N
MW342.71 g/mol
LogP3.57
Rot. Bonds3

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

N-[1-(5-chlorothiophen-2-yl)ethyl]-2,1,3-benzoselenadiazol-4-amine (PubChem CID 43715937) has the molecular formula C12H10ClN3SSe and a molecular weight of 342.71 g/mol. Its IUPAC name is N-[1-(5-chlorothiophen-2-yl)ethyl]-2,1,3-benzoselenadiazol-4-amine.

Molecular Properties

Compound NameN-[1-(5-chlorothiophen-2-yl)ethyl]-2,1,3-benzoselenadiazol-4-amine
PubChem CID43715937
Molecular FormulaC12H10ClN3SSe
Molecular Weight342.71 g/mol
Exact Mass342.94
IUPAC NameN-[1-(5-chlorothiophen-2-yl)ethyl]-2,1,3-benzoselenadiazol-4-amine
SMILESCC(Nc1cccc2n[se]nc12)c1ccc(Cl)s1
InChIInChI=1S/C12H10ClN3SSe/c1-7(10-5-6-11(13)17-10)14-8-3-2-4-9-12(8)16-18-15-9/h2-7,14H,1H3
InChIKeyGZHBNEMMYRIFQO-UHFFFAOYSA-N
XLogP3.57
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.71
LogP ≤ 53.57
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-[1-(5-chlorothiophen-2-yl)ethyl]-2,1,3-benzoselenadiazol-4-amine?
The IUPAC name of N-[1-(5-chlorothiophen-2-yl)ethyl]-2,1,3-benzoselenadiazol-4-amine (CID 43715937) is N-[1-(5-chlorothiophen-2-yl)ethyl]-2,1,3-benzoselenadiazol-4-amine.
What is the SMILES notation for N-[1-(5-chlorothiophen-2-yl)ethyl]-2,1,3-benzoselenadiazol-4-amine?
The canonical SMILES for N-[1-(5-chlorothiophen-2-yl)ethyl]-2,1,3-benzoselenadiazol-4-amine is CC(Nc1cccc2n[se]nc12)c1ccc(Cl)s1.
What is the InChIKey of N-[1-(5-chlorothiophen-2-yl)ethyl]-2,1,3-benzoselenadiazol-4-amine?
The InChIKey is GZHBNEMMYRIFQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3SSe/c1-7(10-5-6-11(13)17-10)14-8-3-2-4-9-12(8)16-18-15-9/h2-7,14H,1H3.
What are the key properties of N-[1-(5-chlorothiophen-2-yl)ethyl]-2,1,3-benzoselenadiazol-4-amine?
N-[1-(5-chlorothiophen-2-yl)ethyl]-2,1,3-benzoselenadiazol-4-amine has a molecular weight of 342.71 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-chlorothiophen-2-yl)ethyl]-2,1,3-benzoselenadiazol-4-amine is sourced from PubChem (CID 43715937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).