1-(6-amino-1-benzothiophen-3-yl)-3-chloropropan-1-one

C11H10ClNOS — CID 67083384

IUPAC1-(6-amino-1-benzothiophen-3-yl)-3-chloropropan-1-one
SMILESNc1ccc2c(C(=O)CCCl)csc2c1
InChIInChI=1S/C11H10ClNOS/c12-4-3-10(14)9-6-15-11-5-7(13)1-2-8(9)11/h1-2,5-6H,3-4,13H2
InChIKeyCYJFIBXHRJQVOL-UHFFFAOYSA-N
MW239.73 g/mol
LogP3.30
Rot. Bonds3

About 1-(6-amino-1-benzothiophen-3-yl)-3-chloropropan-1-one

1-(6-amino-1-benzothiophen-3-yl)-3-chloropropan-1-one (PubChem CID 67083384) has the molecular formula C11H10ClNOS and a molecular weight of 239.73 g/mol. Its IUPAC name is 1-(6-amino-1-benzothiophen-3-yl)-3-chloropropan-1-one.

Molecular Properties

Compound Name1-(6-amino-1-benzothiophen-3-yl)-3-chloropropan-1-one
PubChem CID67083384
Molecular FormulaC11H10ClNOS
Molecular Weight239.73 g/mol
Exact Mass239.02
IUPAC Name1-(6-amino-1-benzothiophen-3-yl)-3-chloropropan-1-one
SMILESNc1ccc2c(C(=O)CCCl)csc2c1
InChIInChI=1S/C11H10ClNOS/c12-4-3-10(14)9-6-15-11-5-7(13)1-2-8(9)11/h1-2,5-6H,3-4,13H2
InChIKeyCYJFIBXHRJQVOL-UHFFFAOYSA-N
XLogP3.30
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.73
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(6-amino-1-benzothiophen-3-yl)-3-chloropropan-1-one?
The IUPAC name of 1-(6-amino-1-benzothiophen-3-yl)-3-chloropropan-1-one (CID 67083384) is 1-(6-amino-1-benzothiophen-3-yl)-3-chloropropan-1-one.
What is the SMILES notation for 1-(6-amino-1-benzothiophen-3-yl)-3-chloropropan-1-one?
The canonical SMILES for 1-(6-amino-1-benzothiophen-3-yl)-3-chloropropan-1-one is Nc1ccc2c(C(=O)CCCl)csc2c1.
What is the InChIKey of 1-(6-amino-1-benzothiophen-3-yl)-3-chloropropan-1-one?
The InChIKey is CYJFIBXHRJQVOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNOS/c12-4-3-10(14)9-6-15-11-5-7(13)1-2-8(9)11/h1-2,5-6H,3-4,13H2.
What are the key properties of 1-(6-amino-1-benzothiophen-3-yl)-3-chloropropan-1-one?
1-(6-amino-1-benzothiophen-3-yl)-3-chloropropan-1-one has a molecular weight of 239.73 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-amino-1-benzothiophen-3-yl)-3-chloropropan-1-one is sourced from PubChem (CID 67083384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).