1-[5-(5-chloro-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]ethanamine

C12H10ClN3S2 — CID 65474538

IUPAC1-[5-(5-chloro-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]ethanamine
SMILESCC(N)c1ccc(-c2c(Cl)ccc3nsnc23)s1
InChIInChI=1S/C12H10ClN3S2/c1-6(14)9-4-5-10(17-9)11-7(13)2-3-8-12(11)16-18-15-8/h2-6H,14H2,1H3
InChIKeyAMLKITDSRDBWMQ-UHFFFAOYSA-N
MW295.82 g/mol
LogP4.09
Rot. Bonds2

About 1-[5-(5-chloro-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]ethanamine

1-[5-(5-chloro-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]ethanamine (PubChem CID 65474538) has the molecular formula C12H10ClN3S2 and a molecular weight of 295.82 g/mol. Its IUPAC name is 1-[5-(5-chloro-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]ethanamine.

Molecular Properties

Compound Name1-[5-(5-chloro-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]ethanamine
PubChem CID65474538
Molecular FormulaC12H10ClN3S2
Molecular Weight295.82 g/mol
Exact Mass295.00
IUPAC Name1-[5-(5-chloro-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]ethanamine
SMILESCC(N)c1ccc(-c2c(Cl)ccc3nsnc23)s1
InChIInChI=1S/C12H10ClN3S2/c1-6(14)9-4-5-10(17-9)11-7(13)2-3-8-12(11)16-18-15-8/h2-6H,14H2,1H3
InChIKeyAMLKITDSRDBWMQ-UHFFFAOYSA-N
XLogP4.09
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.82
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(5-chloro-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]ethanamine?
The IUPAC name of 1-[5-(5-chloro-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]ethanamine (CID 65474538) is 1-[5-(5-chloro-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]ethanamine.
What is the SMILES notation for 1-[5-(5-chloro-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]ethanamine?
The canonical SMILES for 1-[5-(5-chloro-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]ethanamine is CC(N)c1ccc(-c2c(Cl)ccc3nsnc23)s1.
What is the InChIKey of 1-[5-(5-chloro-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]ethanamine?
The InChIKey is AMLKITDSRDBWMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3S2/c1-6(14)9-4-5-10(17-9)11-7(13)2-3-8-12(11)16-18-15-8/h2-6H,14H2,1H3.
What are the key properties of 1-[5-(5-chloro-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]ethanamine?
1-[5-(5-chloro-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]ethanamine has a molecular weight of 295.82 g/mol, XLogP of 4.09, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(5-chloro-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]ethanamine is sourced from PubChem (CID 65474538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).